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

• ChemBase编号: 638138
• 分子式: C16H30N2O2
• 平均质量: 282.4216
• 单一同位素质量: 282.23072821
• SMILES: N1(CC(=O)OC)CCC(NC2CC(CCC2)(C)C)CC1
• Canonical SMILES: COC(=O)CN1CCC(CC1)NC1CCCC(C1)(C)C
• InChI: InChI=1S/C16H30N2O2/c1-16(2)8-4-5-14(11-16)17-13-6-9-18(10-7-13)12-15(19)20-3/h13-14,17H,4-12H2,1-3H3
• InChIKey: OBRCNMGXKGZFKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.522515
• LogD (pH = 7.4): -1.2565334
• Log P: 1.8441417
• 摩尔折射率: 81.0361 cm^3
• 极化性: 32.55851 Å^3
• 极化表面积: 41.57 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.59
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5