[2-(3-chlorophenoxy)propyl](methyl)[(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 646754
• 分子式: C17H27ClN2O
• 平均质量: 310.86208
• 单一同位素质量: 310.18119117
• SMILES: N1(CCC(CN(CC(Oc2cc(Cl)ccc2)C)C)CC1)C
• Canonical SMILES: CN(CC(Oc1cccc(c1)Cl)C)CC1CCN(CC1)C
• InChI: InChI=1S/C17H27ClN2O/c1-14(21-17-6-4-5-16(18)11-17)12-20(3)13-15-7-9-19(2)10-8-15/h4-6,11,14-15H,7-10,12-13H2,1-3H3
• InChIKey: CAGLFXSIGWXOJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-chlorophenoxy)propyl](methyl)[(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [2-(3-chlorophenoxy)propyl](methyl)[(1-methylpiperidin-4-yl)methyl]amine
• 别名: 2-(3-chlorophenoxy)-N-methyl-N-[(1-methyl-4-piperidinyl)methyl]-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3898516
• LogD (pH = 7.4): -0.8739308
• Log P: 3.3422456
• 摩尔折射率: 90.033 cm^3
• 极化性: 35.453575 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -1.61
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6