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

• ChemBase编号: 786371
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)NCCc2ccccc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)NCCc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C22H30N4O/c1-2-25(17-20-10-13-23-14-11-20)21-9-6-16-26(18-21)22(27)24-15-12-19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,21H,2,6,9,12,15-18H2,1H3,(H,24,27)
• InChIKey: MFVHQBCKSOCQFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.389386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21805981
• LogD (pH = 7.4): 1.5319117
• Log P: 2.6681464
• 摩尔折射率: 109.6349 cm^3
• 极化性: 42.431892 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.16
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6