ethyl 1-(1-methylpiperidine-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 396396
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)C1N(C)CCCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)C1CCCCN1C
• InChI: InChI=1S/C24H36N2O3/c1-3-29-23(28)24(14-9-12-20-10-5-4-6-11-20)15-18-26(19-16-24)22(27)21-13-7-8-17-25(21)2/h4-6,10-11,21H,3,7-9,12-19H2,1-2H3
• InChIKey: QADHOKXPHAWPEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-methylpiperidine-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-methylpiperidine-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1-methyl-2-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): 1.5353332
• LogD (pH = 7.4): 3.295445
• Log P: 3.9702215
• 摩尔折射率: 115.8742 cm^3
• 极化性: 45.44294 Å^3
• 极化表面积: 49.85 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: 4.16
• LOG S: -3.28
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6