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

• ChemBase编号: 662081
• 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)Cc2ncccc2)CCC(=O)N2CCCCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCCCCC1)Cc1ccccn1
• InChI: InChI=1S/C31H45N5O2/c1-38-30-12-5-4-11-29(30)35-22-20-34(21-23-35)28-15-19-33(25-27-10-6-7-16-32-27)24-26(28)13-14-31(37)36-17-8-2-3-9-18-36/h4-7,10-12,16,26,28H,2-3,8-9,13-15,17-25H2,1H3/t26-,28+/m0/s1
• InChIKey: RMMQUVFTKDWNDH-XTEPFMGCSA-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-2-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-2-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 1-{3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(2-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): -0.12729554
• LogD (pH = 7.4): 2.114847
• Log P: 3.3693802
• 摩尔折射率: 154.0269 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: 2.0
• LOG S: -3.59
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7