N-(1-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase编号: 439709
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2C)C)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C24H34N4O/c1-17-14-19(3)21(15-18(17)2)16-27-12-9-22(10-13-27)28-23(8-11-25-28)26-24(29)20-6-4-5-7-20/h8,11,14-15,20,22H,4-7,9-10,12-13,16H2,1-3H3,(H,26,29)
• InChIKey: OZZZDBCZDVBRTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
• IUPAC传统名: N-(2-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• 别名: N-{1-[1-(2,4,5-trimethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4743979
• LogD (pH = 7.4): 3.0551457
• Log P: 4.6885843
• 摩尔折射率: 130.8662 cm^3
• 极化性: 45.31242 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: 4.4
• LOG S: -6.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5