3-[(4-methoxy-4-methylpentan-2-yl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 412555
• 分子式: C16H32N2O2
• 平均质量: 284.43748
• 单一同位素质量: 284.24637827
• SMILES: N1(C(=O)CCNC(CC(OC)(C)C)C)CCC(CC1)C
• Canonical SMILES: COC(CC(NCCC(=O)N1CCC(CC1)C)C)(C)C
• InChI: InChI=1S/C16H32N2O2/c1-13-7-10-18(11-8-13)15(19)6-9-17-14(2)12-16(3,4)20-5/h13-14,17H,6-12H2,1-5H3
• InChIKey: PXFDEPXJOPDNBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxy-4-methylpentan-2-yl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(4-methoxy-4-methylpentan-2-yl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: (3-methoxy-1,3-dimethylbutyl)[3-(4-methylpiperidin-1-yl)-3-oxopropyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.781556
• LogD (pH = 7.4): -0.9453479
• Log P: 1.4266232
• 摩尔折射率: 83.1683 cm^3
• 极化性: 32.895855 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.19
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7