1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[2-(pyridin-4-yl)ethyl]piperazine

• ChemBase编号: 691364
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N1CCN(CC1)CCc1ccncc1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C18H27N3O2/c1-23-15-18(6-2-7-18)17(22)21-13-11-20(12-14-21)10-5-16-3-8-19-9-4-16/h3-4,8-9H,2,5-7,10-15H2,1H3
• InChIKey: GXRVPORLXWANEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[2-(pyridin-4-yl)ethyl]piperazine
• IUPAC传统名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[2-(pyridin-4-yl)ethyl]piperazine
• 别名: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-4-(2-pyridin-4-ylethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21490236
• LogD (pH = 7.4): 1.0975558
• Log P: 1.2023798
• 摩尔折射率: 90.5472 cm^3
• 极化性: 35.260117 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.63
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6