1-cyclopentyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 552828
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: n1n(c(c(c1C)CCNC(=O)C1CN(C2CCCC2)CCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CCCN(C1)C1CCCC1)C
• InChI: InChI=1S/C20H34N4O/c1-4-24-16(3)19(15(2)22-24)11-12-21-20(25)17-8-7-13-23(14-17)18-9-5-6-10-18/h17-18H,4-14H2,1-3H3,(H,21,25)
• InChIKey: MAWPERPMFCZJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.917719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1562605
• LogD (pH = 7.4): -0.38251972
• Log P: 2.3193567
• 摩尔折射率: 114.1089 cm^3
• 极化性: 39.477856 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.66
• LOG S: -4.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6