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

• ChemBase编号: 855009
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1[nH]c(c(c1CCC(=O)NCC1CN(C2CCCC2)CCC1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCC1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C19H32N4O/c1-14-15(2)21-22-18(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: CNTKYXQLOIYOKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.542763
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2062507
• LogD (pH = 7.4): -0.24048047
• Log P: 2.2470443
• 摩尔折射率: 98.7235 cm^3
• 极化性: 37.720028 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