N-cyclopropyl-1-{1-[4-(4-hydroxyphenyl)butan-2-yl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 600506
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(NC1CC1)C1CCN(C2CCN(CC2)C(CCc2ccc(cc2)O)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(CCc1ccc(cc1)O)C)NC1CC1
• InChI: InChI=1S/C24H37N3O2/c1-18(2-3-19-4-8-23(28)9-5-19)26-16-12-22(13-17-26)27-14-10-20(11-15-27)24(29)25-21-6-7-21/h4-5,8-9,18,20-22,28H,2-3,6-7,10-17H2,1H3,(H,25,29)
• InChIKey: WGRCZLYWYFQYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[4-(4-hydroxyphenyl)butan-2-yl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[4-(4-hydroxyphenyl)butan-2-yl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-[3-(4-hydroxyphenyl)-1-methylpropyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.555907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8332255
• LogD (pH = 7.4): -0.30356485
• Log P: 2.2065122
• 摩尔折射率: 118.1195 cm^3
• 极化性: 46.084076 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.42
• LOG S: -3.23
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7