N-[(4-hydroxyazepan-4-yl)methyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 620536
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C(=O)(NCC1(CCNCCC1)O)CCc1cnccc1
• Canonical SMILES: O=C(NCC1(O)CCNCCC1)CCc1cccnc1
• InChI: InChI=1S/C15H23N3O2/c19-14(5-4-13-3-1-8-17-11-13)18-12-15(20)6-2-9-16-10-7-15/h1,3,8,11,16,20H,2,4-7,9-10,12H2,(H,18,19)
• InChIKey: LQXZSCGHMORDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-3-(pyridin-3-yl)propanamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.333933
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.6494448
• LogD (pH = 7.4): -2.709891
• Log P: -0.35058865
• 摩尔折射率: 77.5115 cm^3
• 极化性: 30.46998 Å^3
• 极化表面积: 74.25 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: 3
• Log P: -0.77
• LOG S: -0.58
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5