N-cycloheptyl-3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]propanamide

• ChemBase编号: 749513
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(C2CN(CCC(=O)NC3CCCCCC3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C20H34N4O/c1-2-24-15-12-21-20(24)17-8-7-13-23(16-17)14-11-19(25)22-18-9-5-3-4-6-10-18/h12,15,17-18H,2-11,13-14,16H2,1H3,(H,22,25)
• InChIKey: SITFRXFZFWXIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]propanamide
• IUPAC传统名: N-cycloheptyl-3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]propanamide
• 别名: N-cycloheptyl-3-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.790465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9734908
• LogD (pH = 7.4): 1.0507089
• Log P: 2.5764265
• 摩尔折射率: 101.7892 cm^3
• 极化性: 39.566654 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6