N-[2-(3-methoxyphenyl)-1-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 541741
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)C(N2CCOCC2)C)CC1)C)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C28H38N4O4/c1-21(31-14-16-36-17-15-31)27(33)32-12-9-23(10-13-32)26(19-22-6-4-8-25(18-22)35-3)30(2)28(34)24-7-5-11-29-20-24/h4-8,11,18,20-21,23,26H,9-10,12-17,19H2,1-3H3
• InChIKey: KHEDTTJUAULCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[2-(4-morpholinyl)propanoyl]-4-piperidinyl}ethyl)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2700089
• LogD (pH = 7.4): 1.9062294
• Log P: 1.9248594
• 摩尔折射率: 139.8116 cm^3
• 极化性: 53.972202 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.22
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7