N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 856602
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCC1CN(C2CCCC2)CCC1
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCC1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C19H32N4O/c1-14-18(15(2)22-21-14)9-10-19(24)20-12-16-6-5-11-23(13-16)17-7-3-4-8-17/h16-17H,3-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: CTGDCPWNCYHLDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• 别名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.125955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4654056
• LogD (pH = 7.4): -0.49648795
• Log P: 1.9910772
• 摩尔折射率: 98.6976 cm^3
• 极化性: 37.717022 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.42
• LOG S: -3.69
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6