1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 533875
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ccc(cc3)O)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1ccc(cc1)O
• InChI: InChI=1S/C22H31N3O3/c26-20-7-3-16(4-8-20)14-23-21(27)18-2-1-11-25(15-18)19-9-12-24(13-10-19)22(28)17-5-6-17/h3-4,7-8,17-19,26H,1-2,5-6,9-15H2,(H,23,27)
• InChIKey: IRZDXWIKZPCWHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(4-hydroxybenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.20677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.100895
• LogD (pH = 7.4): -0.83835775
• Log P: 0.54963243
• 摩尔折射率: 108.6499 cm^3
• 极化性: 42.1549 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.29
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5