ethyl 4-[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]piperidine-1-carboxylate

• ChemBase编号: 718977
• 分子式: C23H36FN3O2
• 平均质量: 405.5492432
• 单一同位素质量: 405.27915563
• SMILES: N1(C(=O)OCC)CCC(N(CC2CCN(CCc3ccc(F)cc3)CC2)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N(CC1CCN(CC1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C23H36FN3O2/c1-3-29-23(28)27-16-11-22(12-17-27)25(2)18-20-9-14-26(15-10-20)13-8-19-4-6-21(24)7-5-19/h4-7,20,22H,3,8-18H2,1-2H3
• InChIKey: AQTDOSYPRUHAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-[({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7126625
• LogD (pH = 7.4): -1.6952369
• Log P: 3.0632122
• 摩尔折射率: 115.9357 cm^3
• 极化性: 44.705914 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.18
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6