2-(dimethylamino)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-6-phenylpyridine-3-carboxamide

• ChemBase编号: 637333
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c(C(=O)NCC2(N3CCOCC3)CCCC2)ccc(n1)c1ccccc1)N(C)C
• Canonical SMILES: O=C(c1ccc(nc1N(C)C)c1ccccc1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C24H32N4O2/c1-27(2)22-20(10-11-21(26-22)19-8-4-3-5-9-19)23(29)25-18-24(12-6-7-13-24)28-14-16-30-17-15-28/h3-5,8-11H,6-7,12-18H2,1-2H3,(H,25,29)
• InChIKey: KIMCHZUEBMFFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-6-phenylpyridine-3-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-6-phenylpyridine-3-carboxamide
• 别名: 2-(dimethylamino)-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-6-phenylnicotinamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 5.08
• LOG S: -4.78
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.155117
• LogD (pH = 7.4): 3.5139341
• Log P: 3.6440816
• 摩尔折射率: 120.7789 cm^3
• 极化性: 47.227036 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.326136
• 质子受体: 5
• 质子供体: 1