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

• ChemBase编号: 765330
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1n(c(c(c1C)CCNC(=O)C1CCN(Cc2occc2)CC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C20H30N4O2/c1-4-24-16(3)19(15(2)22-24)7-10-21-20(25)17-8-11-23(12-9-17)14-18-6-5-13-26-18/h5-6,13,17H,4,7-12,14H2,1-3H3,(H,21,25)
• InChIKey: DDOQCOHOWNLRBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1402497
• LogD (pH = 7.4): 0.63291407
• Log P: 1.5934671
• 摩尔折射率: 114.8532 cm^3
• 极化性: 39.2997 Å^3
• 极化表面积: 63.3 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: 1.71
• LOG S: -3.27
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7