ethyl 4-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 629078
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)OCC)CCC(N2CC(N(CCc3ccccc3)C)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H35N3O2/c1-3-27-22(26)24-16-12-20(13-17-24)25-14-7-10-21(18-25)23(2)15-11-19-8-5-4-6-9-19/h4-6,8-9,20-21H,3,7,10-18H2,1-2H3
• InChIKey: CLHRBXUGCSIMJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 3-[methyl(2-phenylethyl)amino]-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0301117
• LogD (pH = 7.4): 0.4881297
• Log P: 2.9173124
• 摩尔折射率: 110.6805 cm^3
• 极化性: 43.21867 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.61
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5