N-cyclopropyl-1-{1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 818503
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(=O)(NC1CC1)C1CCN(C2CCN(Cc3cc(c(c(c3)C)O)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cc(C)c(c(c1)C)O)NC1CC1
• InChI: InChI=1S/C23H35N3O2/c1-16-13-18(14-17(2)22(16)27)15-25-9-7-21(8-10-25)26-11-5-19(6-12-26)23(28)24-20-3-4-20/h13-14,19-21,27H,3-12,15H2,1-2H3,(H,24,28)
• InChIKey: XPMITFNIDVOPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-(4-hydroxy-3,5-dimethylbenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.398076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3594677
• LogD (pH = 7.4): -0.019428922
• Log P: 2.1473932
• 摩尔折射率: 114.4271 cm^3
• 极化性: 44.16119 Å^3
• 极化表面积: 55.81 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: 1.32
• LOG S: -3.15
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5