3-hydroxy-1-(3-phenylpropyl)-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 643334
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN1CCC(N2CCCC2)CC1)O
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C24H37N3O2/c28-23-24(29,20-25-18-11-22(12-19-25)26-14-4-5-15-26)13-7-17-27(23)16-6-10-21-8-2-1-3-9-21/h1-3,8-9,22,29H,4-7,10-20H2
• InChIKey: HIBHIIONFIHUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(3-phenylpropyl)-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(3-phenylpropyl)-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(3-phenylpropyl)-3-{[4-(1-pyrrolidinyl)-1-piperidinyl]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.454138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1883693
• LogD (pH = 7.4): -1.0486183
• Log P: 2.0659323
• 摩尔折射率: 118.1923 cm^3
• 极化性: 46.177544 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.64
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7