N-cyclopropyl-1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 585972
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(O)ccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccc(c1)O)NC1CC1
• InChI: InChI=1S/C21H31N3O2/c25-20-5-1-3-16(13-20)14-23-11-8-19(9-12-23)24-10-2-4-17(15-24)21(26)22-18-6-7-18/h1,3,5,13,17-19,25H,2,4,6-12,14-15H2,(H,22,26)
• InChIKey: JWRRLUSJHYLKLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.308942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8421206
• LogD (pH = 7.4): -0.86310863
• Log P: 0.79829466
• 摩尔折射率: 104.1907 cm^3
• 极化性: 40.629055 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: 1.55
• LOG S: -2.21
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5