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

• ChemBase编号: 750879
• 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)Cc2cnccc2)CCC(CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCC(CC1)C)Cc1cccnc1
• InChI: InChI=1S/C31H45N5O2/c1-25-11-16-36(17-12-25)31(37)10-9-27-24-33(23-26-6-5-14-32-22-26)15-13-28(27)34-18-20-35(21-19-34)29-7-3-4-8-30(29)38-2/h3-8,14,22,25,27-28H,9-13,15-21,23-24H2,1-2H3/t27-,28+/m0/s1
• InChIKey: RONSBIAMENGMPU-WUFINQPMSA-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-3-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-3-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-(3-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): -0.95498663
• LogD (pH = 7.4): 1.6232169
• Log P: 3.1303587
• 摩尔折射率: 154.4967 cm^3
• 极化性: 59.754696 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: -3.4
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7