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

• ChemBase编号: 618104
• 分子式: C29H41N5O2S
• 平均质量: 523.73314
• 单一同位素质量: 523.29809658
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnccc2)CCC(=O)N2CCSCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCSCC1)Cc1cccnc1
• InChI: InChI=1S/C29H41N5O2S/c1-36-28-7-3-2-6-27(28)33-15-13-32(14-16-33)26-10-12-31(22-24-5-4-11-30-21-24)23-25(26)8-9-29(35)34-17-19-37-20-18-34/h2-7,11,21,25-26H,8-10,12-20,22-23H2,1H3/t25-,26+/m0/s1
• InChIKey: PPIRDMNRGXQPPF-IZZNHLLZSA-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-(thiomorpholin-4-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-(thiomorpholin-4-yl)propan-1-one
• 别名: 4-{3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(3-pyridinylmethyl)-3-piperidinyl]propanoyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7312129
• LogD (pH = 7.4): 0.84699047
• Log P: 2.3541322
• 摩尔折射率: 153.1662 cm^3
• 极化性: 59.12769 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: 1.38
• LOG S: -2.79
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7