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

• ChemBase编号: 862025
• 分子式: C31H45N5O2
• 平均质量: 519.7213
• 单一同位素质量: 519.35732571
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnccc2)CCC(=O)N2CCCCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCCCCC1)Cc1cccnc1
• InChI: InChI=1S/C31H45N5O2/c1-38-30-11-5-4-10-29(30)35-21-19-34(20-22-35)28-14-18-33(24-26-9-8-15-32-23-26)25-27(28)12-13-31(37)36-16-6-2-3-7-17-36/h4-5,8-11,15,23,27-28H,2-3,6-7,12-14,16-22,24-25H2,1H3/t27-,28+/m0/s1
• InChIKey: BPIDUYHPNVUISD-WUFINQPMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.79743737
• LogD (pH = 7.4): 1.7807665
• Log P: 3.2879083
• 摩尔折射率: 154.5491 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: 2.0
• LOG S: -3.13
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7