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

• ChemBase编号: 617860
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)NCC2(N3CCOCC3)CCCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C23H29N3O2/c1-18-21(20(9-12-24-18)19-7-3-2-4-8-19)22(27)25-17-23(10-5-6-11-23)26-13-15-28-16-14-26/h2-4,7-9,12H,5-6,10-11,13-17H2,1H3,(H,25,27)
• InChIKey: HAKNHJRBJOKBAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.739238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0182233
• LogD (pH = 7.4): 2.511582
• Log P: 2.6871
• 摩尔折射率: 111.0003 cm^3
• 极化性: 44.175632 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.29
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5