4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]-N-(2-phenylphenyl)piperidine-1-carboxamide

• ChemBase编号: 542858
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: C(=O)(N1CCC(Cc2cc(OC)ccc2)(CC1)CO)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCN(CC1)C(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C27H30N2O3/c1-32-23-11-7-8-21(18-23)19-27(20-30)14-16-29(17-15-27)26(31)28-25-13-6-5-12-24(25)22-9-3-2-4-10-22/h2-13,18,30H,14-17,19-20H2,1H3,(H,28,31)
• InChIKey: RPNXUCNCYJZHOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]-N-(2-phenylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]-N-(2-phenylphenyl)piperidine-1-carboxamide
• 别名: N-2-biphenylyl-4-(hydroxymethyl)-4-(3-methoxybenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.781498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5493507
• LogD (pH = 7.4): 4.549349
• Log P: 4.5493507
• 摩尔折射率: 128.6269 cm^3
• 极化性: 50.30006 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.13
• LOG S: -5.44
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5