methyl 2-(4-{[1-(2,3-dimethylphenyl)piperidin-4-yl]amino}piperidin-1-yl)acetate

• ChemBase编号: 771075
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(c2c(c(ccc2)C)C)CCC(NC2CCN(CC(=O)OC)CC2)CC1
• Canonical SMILES: COC(=O)CN1CCC(CC1)NC1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C21H33N3O2/c1-16-5-4-6-20(17(16)2)24-13-9-19(10-14-24)22-18-7-11-23(12-8-18)15-21(25)26-3/h4-6,18-19,22H,7-15H2,1-3H3
• InChIKey: YJNLMGMZOZWBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{[1-(2,3-dimethylphenyl)piperidin-4-yl]amino}piperidin-1-yl)acetate
• IUPAC传统名: methyl 2-(4-{[1-(2,3-dimethylphenyl)piperidin-4-yl]amino}piperidin-1-yl)acetate
• 别名: methyl (4-{[1-(2,3-dimethylphenyl)piperidin-4-yl]amino}piperidin-1-yl)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98815066
• LogD (pH = 7.4): -0.5375738
• Log P: 2.402574
• 摩尔折射率: 107.0302 cm^3
• 极化性: 41.301426 Å^3
• 极化表面积: 44.81 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: 2.79
• LOG S: -3.2
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6