3-[ethyl(pyridin-4-ylmethyl)amino]-N-(2-phenylphenyl)piperidine-1-carboxamide

• ChemBase编号: 540448
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: C(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Nc1ccccc1c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C26H30N4O/c1-2-29(19-21-14-16-27-17-15-21)23-11-8-18-30(20-23)26(31)28-25-13-7-6-12-24(25)22-9-4-3-5-10-22/h3-7,9-10,12-17,23H,2,8,11,18-20H2,1H3,(H,28,31)
• InChIKey: YITQITFEKFSKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl(pyridin-4-ylmethyl)amino]-N-(2-phenylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[ethyl(pyridin-4-ylmethyl)amino]-N-(2-phenylphenyl)piperidine-1-carboxamide
• 别名: N-2-biphenylyl-3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.775648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.433606
• LogD (pH = 7.4): 3.183577
• Log P: 4.3198056
• 摩尔折射率: 126.9619 cm^3
• 极化性: 49.745117 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 4.52
• LOG S: -4.89
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5