N-methyl-N-(1-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 341823
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: C(=O)(N1CCC(C(N(C(=O)c2ncccc2)C)Cc2ccccc2)CC1)C(N1CCOCC1)C
• Canonical SMILES: O=C(C(N1CCOCC1)C)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C27H36N4O3/c1-21(30-16-18-34-19-17-30)26(32)31-14-11-23(12-15-31)25(20-22-8-4-3-5-9-22)29(2)27(33)24-10-6-7-13-28-24/h3-10,13,21,23,25H,11-12,14-20H2,1-2H3
• InChIKey: DMLMVJYOVRDRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-(1-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-methyl-N-(1-{1-[2-(4-morpholinyl)propanoyl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8184587
• LogD (pH = 7.4): 2.4498136
• Log P: 2.468381
• 摩尔折射率: 132.9764 cm^3
• 极化性: 51.455715 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.84
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7