N,N-diethyl-1-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 681187
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c(nc(cc1)c1ccccc1)N1CCOCC1)C(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1ccc(nc1N1CCOCC1)c1ccccc1)CC
• InChI: InChI=1S/C26H34N4O3/c1-3-28(4-2)25(31)21-11-8-14-30(19-21)26(32)22-12-13-23(20-9-6-5-7-10-20)27-24(22)29-15-17-33-18-16-29/h5-7,9-10,12-13,21H,3-4,8,11,14-19H2,1-2H3
• InChIKey: PCFUPWAMYWKCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{[2-(4-morpholinyl)-6-phenyl-3-pyridinyl]carbonyl}-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1087837
• LogD (pH = 7.4): 3.1530902
• Log P: 3.153686
• 摩尔折射率: 130.6944 cm^3
• 极化性: 50.5767 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.25
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4