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

• ChemBase编号: 526692
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(NCC1CCN(Cc2cc(O)ccc2)CC1)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)NCC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C19H29N3O2/c23-18-3-1-2-16(12-18)14-22-10-6-15(7-11-22)13-21-19(24)17-4-8-20-9-5-17/h1-3,12,15,17,20,23H,4-11,13-14H2,(H,21,24)
• InChIKey: VYIKDIVJGWWRJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3988285
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.8180842
• LogD (pH = 7.4): -2.372724
• Log P: 0.2624954
• 摩尔折射率: 96.6568 cm^3
• 极化性: 37.67406 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 0.71
• LOG S: -1.64
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5