1-[4-(4-methylphenoxy)piperidin-1-yl]-2-(1-methylpiperidin-2-yl)ethan-1-one

• ChemBase编号: 487630
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(CC1N(C)CCCC1)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: CN1CCCCC1CC(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C20H30N2O2/c1-16-6-8-18(9-7-16)24-19-10-13-22(14-11-19)20(23)15-17-5-3-4-12-21(17)2/h6-9,17,19H,3-5,10-15H2,1-2H3
• InChIKey: KOSPZFIMOFNUHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methylphenoxy)piperidin-1-yl]-2-(1-methylpiperidin-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-methylphenoxy)piperidin-1-yl]-2-(1-methylpiperidin-2-yl)ethanone
• 别名: 1-methyl-2-{2-[4-(4-methylphenoxy)-1-piperidinyl]-2-oxoethyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.71336395
• LogD (pH = 7.4): 0.6967431
• Log P: 2.6213408
• 摩尔折射率: 97.2253 cm^3
• 极化性: 37.989845 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.5
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4