N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-(pyridin-4-yl)propanamide

• ChemBase编号: 588407
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C2(CNC(=O)CCc3ccncc3)CCCCC2)CCOCC1
• Canonical SMILES: O=C(CCc1ccncc1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H29N3O2/c23-18(5-4-17-6-10-20-11-7-17)21-16-19(8-2-1-3-9-19)22-12-14-24-15-13-22/h6-7,10-11H,1-5,8-9,12-16H2,(H,21,23)
• InChIKey: QVDHEDVXHJAFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-(pyridin-4-yl)propanamide
• 别名: N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.704656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27612373
• LogD (pH = 7.4): 1.4524546
• Log P: 1.7778071
• 摩尔折射率: 94.526 cm^3
• 极化性: 37.178356 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.04
• LOG S: -1.21
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6