N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 573458
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: c1(C(=O)N(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)n[nH]cc1
• Canonical SMILES: O=C(c1n[nH]cc1)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C22H37N5O/c28-22(21-10-11-23-24-21)27(16-15-25-12-4-1-5-13-25)18-19-7-6-14-26(17-19)20-8-2-3-9-20/h10-11,19-20H,1-9,12-18H2,(H,23,24)
• InChIKey: LJGRBYZAWCVSPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-(2-piperidin-1-ylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.416162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.248218
• LogD (pH = 7.4): -0.3485799
• Log P: 2.355331
• 摩尔折射率: 114.9898 cm^3
• 极化性: 43.994213 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.79
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7