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

• ChemBase编号: 686101
• 分子式: C31H45N5O2
• 平均质量: 519.7213
• 单一同位素质量: 519.35732571
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4c(OC)cccc4)CC3)CCN(C2)Cc2ncccc2)CCC(CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCC(CC1)C)Cc1ccccn1
• InChI: InChI=1S/C31H45N5O2/c1-25-12-17-36(18-13-25)31(37)11-10-26-23-33(24-27-7-5-6-15-32-27)16-14-28(26)34-19-21-35(22-20-34)29-8-3-4-9-30(29)38-2/h3-9,15,25-26,28H,10-14,16-24H2,1-2H3/t26-,28+/m0/s1
• InChIKey: RXWMKAPKEDKNTM-XTEPFMGCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: 1-(2-methoxyphenyl)-4-[(3S*,4R*)-3-[3-(4-methyl-1-piperidinyl)-3-oxopropyl]-1-(2-pyridinylmethyl)-4-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2848448
• LogD (pH = 7.4): 1.9572974
• Log P: 3.2118306
• 摩尔折射率: 153.9745 cm^3
• 极化性: 59.75555 Å^3
• 极化表面积: 52.15 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.84
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7