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

• ChemBase编号: 568694
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)OC)CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1
• Canonical SMILES: COC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-27-21(26)23-14-10-19(11-15-23)24-13-5-8-18(16-24)20(25)22-12-9-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,22,25)
• InChIKey: GOMLMQVWZHCUNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.777731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6364325
• LogD (pH = 7.4): -0.27886695
• Log P: 1.722047
• 摩尔折射率: 105.6484 cm^3
• 极化性: 41.131012 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6