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

• ChemBase编号: 604981
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C1(CC1)(CN1CCOCC1)CNC(=O)CCc1ccncc1
• Canonical SMILES: O=C(CCc1ccncc1)NCC1(CC1)CN1CCOCC1
• InChI: InChI=1S/C17H25N3O2/c21-16(2-1-15-3-7-18-8-4-15)19-13-17(5-6-17)14-20-9-11-22-12-10-20/h3-4,7-8H,1-2,5-6,9-14H2,(H,19,21)
• InChIKey: PZJLAQYJQSMCIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.656383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0104501
• LogD (pH = 7.4): 0.47325683
• Log P: 0.62267685
• 摩尔折射率: 85.4447 cm^3
• 极化性: 33.496166 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -1.17
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7