ethyl 4-(3-phenylpropyl)-1-[1-(propan-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 503553
• 分子式: C26H40N2O3
• 平均质量: 428.6074
• 单一同位素质量: 428.30389315
• SMILES: C(=O)(C1CN(C(C)C)CCC1)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)C1CCCN(C1)C(C)C
• InChI: InChI=1S/C26H40N2O3/c1-4-31-25(30)26(14-8-12-22-10-6-5-7-11-22)15-18-27(19-16-26)24(29)23-13-9-17-28(20-23)21(2)3/h5-7,10-11,21,23H,4,8-9,12-20H2,1-3H3
• InChIKey: BDKZTZNCZILFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-phenylpropyl)-1-[1-(propan-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-isopropylpiperidine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1-isopropyl-3-piperidinyl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.030957
• LogD (pH = 7.4): 2.2622297
• Log P: 4.432317
• 摩尔折射率: 125.2976 cm^3
• 极化性: 49.128487 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.12
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6