methyl 2-[4-(2-phenylethyl)piperidine-1-carbonyl]piperidine-1-carboxylate

• ChemBase编号: 745667
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(C(=O)N2CCC(CC2)CCc2ccccc2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-26-21(25)23-14-6-5-9-19(23)20(24)22-15-12-18(13-16-22)11-10-17-7-3-2-4-8-17/h2-4,7-8,18-19H,5-6,9-16H2,1H3
• InChIKey: WPVGLLUDSWYZAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(2-phenylethyl)piperidine-1-carbonyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 2-[4-(2-phenylethyl)piperidine-1-carbonyl]piperidine-1-carboxylate
• 别名: methyl 2-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.988338
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3773968
• LogD (pH = 7.4): 3.3773968
• Log P: 3.3773968
• 摩尔折射率: 101.458 cm^3
• 极化性: 39.5281 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.66
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5