3-(4-chloro-1H-pyrazol-1-yl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 471229
• 分子式: C17H27ClN4O
• 平均质量: 338.87548
• 单一同位素质量: 338.18733918
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)C(CCN2CCCC2)CCCC1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C17H27ClN4O/c18-15-13-19-21(14-15)12-7-17(23)22-10-2-1-5-16(22)6-11-20-8-3-4-9-20/h13-14,16H,1-12H2
• InChIKey: IEYTXDYKUIITKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2-[2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6014369
• LogD (pH = 7.4): -0.23913418
• Log P: 1.7550911
• 摩尔折射率: 104.4035 cm^3
• 极化性: 36.104416 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.73
• LOG S: -4.0
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6