1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 586026
• 分子式: C31H45N5O3
• 平均质量: 535.7207
• 单一同位素质量: 535.35224033
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4c(OC)cccc4)CC3)CCN(C2)Cc2ncccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1C[C@H](C)O[C@@H](C1)C)Cc1ccccn1
• InChI: InChI=1S/C31H45N5O3/c1-24-20-36(21-25(2)39-24)31(37)12-11-26-22-33(23-27-8-6-7-14-32-27)15-13-28(26)34-16-18-35(19-17-34)29-9-4-5-10-30(29)38-3/h4-10,14,24-26,28H,11-13,15-23H2,1-3H3/t24-,25+,26-,28+/m0/s1
• InChIKey: OOHDSSLHWXRQAY-WLBXEJSFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: (2R*,6S*)-4-{3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(2-pyridinylmethyl)-3-piperidinyl]propanoyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.80758065
• LogD (pH = 7.4): 1.4345618
• Log P: 2.689095
• 摩尔折射率: 155.196 cm^3
• 极化性: 60.439827 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.33
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 7