N-(1-cycloheptylpiperidin-3-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 712465
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: n1(nc(cc1C)C)CCC(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1CCCCCC1)CCn1nc(cc1C)C
• InChI: InChI=1S/C20H34N4O/c1-16-14-17(2)24(22-16)13-11-20(25)21-18-8-7-12-23(15-18)19-9-5-3-4-6-10-19/h14,18-19H,3-13,15H2,1-2H3,(H,21,25)
• InChIKey: OGZRXIVFDAVERV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.82717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8063583
• LogD (pH = 7.4): 0.4495928
• Log P: 2.5918152
• 摩尔折射率: 113.051 cm^3
• 极化性: 39.560417 Å^3
• 极化表面积: 50.16 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: 3.59
• LOG S: -4.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5