1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 769357
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H28N4O/c1-4-22-15(2)14-18(16(22)3)19(24)23-12-6-5-8-17(23)9-13-21-11-7-10-20-21/h7,10-11,14,17H,4-6,8-9,12-13H2,1-3H3
• InChIKey: KXVLPCNZRPTRQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5302665
• LogD (pH = 7.4): 2.5304012
• Log P: 2.530403
• 摩尔折射率: 109.3033 cm^3
• 极化性: 36.56492 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.37
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5