ethyl 3-{[1-(3,4-difluorophenyl)piperidin-4-yl]amino}azepane-1-carboxylate

• ChemBase编号: 360002
• 分子式: C20H29F2N3O2
• 平均质量: 381.4599664
• 单一同位素质量: 381.22278362
• SMILES: N1(C(=O)OCC)CC(NC2CCN(c3cc(c(cc3)F)F)CC2)CCCC1
• Canonical SMILES: CCOC(=O)N1CCCCC(C1)NC1CCN(CC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H29F2N3O2/c1-2-27-20(26)25-10-4-3-5-16(14-25)23-15-8-11-24(12-9-15)17-6-7-18(21)19(22)13-17/h6-7,13,15-16,23H,2-5,8-12,14H2,1H3
• InChIKey: BOGPHQYRWTWAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[1-(3,4-difluorophenyl)piperidin-4-yl]amino}azepane-1-carboxylate
• IUPAC传统名: ethyl 3-{[1-(3,4-difluorophenyl)piperidin-4-yl]amino}azepane-1-carboxylate
• 别名: ethyl 3-{[1-(3,4-difluorophenyl)piperidin-4-yl]amino}azepane-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0698238
• LogD (pH = 7.4): 0.72436696
• Log P: 3.142223
• 摩尔折射率: 101.5505 cm^3
• 极化性: 38.594364 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.56
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5