1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 608977
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C21H33N3O3/c1-27-13-9-22-21(26)18-5-3-10-24(16-18)19-7-11-23(12-8-19)15-17-4-2-6-20(25)14-17/h2,4,6,14,18-19,25H,3,5,7-13,15-16H2,1H3,(H,22,26)
• InChIKey: DHOMBTNXWRNSPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.322949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3511899
• LogD (pH = 7.4): -1.4368192
• Log P: 0.25084794
• 摩尔折射率: 108.023 cm^3
• 极化性: 42.048424 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.25
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7