N-cyclohexyl-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]piperidine-1-carboxamide

• ChemBase编号: 692084
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C(=O)(N1CCC(NC(=O)CCc2n[nH]c(c2C)C)CC1)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCN(CC1)C(=O)NC1CCCCC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H33N5O2/c1-14-15(2)23-24-18(14)8-9-19(26)21-17-10-12-25(13-11-17)20(27)22-16-6-4-3-5-7-16/h16-17H,3-13H2,1-2H3,(H,21,26)(H,22,27)(H,23,24)
• InChIKey: PPWPQPBYNBLLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-{[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.035192
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3062407
• LogD (pH = 7.4): 1.3064774
• Log P: 1.3064804
• 摩尔折射率: 106.4499 cm^3
• 极化性: 40.398495 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 2.22
• LOG S: -3.83
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5