N-(1-cycloheptylpiperidin-3-yl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 836899
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1(nc(cc1C)C)CC(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C19H32N4O/c1-15-12-16(2)23(21-15)14-19(24)20-17-8-7-11-22(13-17)18-9-5-3-4-6-10-18/h12,17-18H,3-11,13-14H2,1-2H3,(H,20,24)
• InChIKey: FGQIRVSQPXOTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.471181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0225555
• LogD (pH = 7.4): 0.29505792
• Log P: 2.3548024
• 摩尔折射率: 108.3516 cm^3
• 极化性: 37.71786 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4