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

• ChemBase编号: 448894
• 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(Nc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H35N3O2/c1-4-27-22(26)24-14-11-21(12-15-24)25-13-5-6-20(16-25)23-19-9-7-18(8-10-19)17(2)3/h7-10,17,20-21,23H,4-6,11-16H2,1-3H3
• InChIKey: HYBXMPXRZQQXEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15461326
• LogD (pH = 7.4): 1.6960406
• Log P: 3.4050417
• 摩尔折射率: 111.7674 cm^3
• 极化性: 42.826473 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 4.62
• LOG S: -6.02
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3