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

• ChemBase编号: 560859
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N1(C2CCN(Cc3c(O)cccc3)CC2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1O)NCCc1ccccc1
• InChI: InChI=1S/C26H35N3O2/c30-25-9-5-4-8-23(25)20-28-16-13-24(14-17-28)29-18-11-22(12-19-29)26(31)27-15-10-21-6-2-1-3-7-21/h1-9,22,24,30H,10-20H2,(H,27,31)
• InChIKey: SVNPJNGFUKCPBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.576641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.246038
• LogD (pH = 7.4): 0.4986998
• Log P: 1.8140196
• 摩尔折射率: 126.5011 cm^3
• 极化性: 49.130043 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.74
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7