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

• ChemBase编号: 512524
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(C(=O)N(CC2CCN(CC2)C)CCc2ccccc2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C23H35N3O3/c1-24-15-11-20(12-16-24)18-25(17-13-19-8-4-3-5-9-19)22(27)21-10-6-7-14-26(21)23(28)29-2/h3-5,8-9,20-21H,6-7,10-18H2,1-2H3
• InChIKey: BDRIUILKGJPETR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.982313
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45921364
• LogD (pH = 7.4): 1.155334
• Log P: 2.7176113
• 摩尔折射率: 115.1071 cm^3
• 极化性: 44.8124 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.26
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7