1-[4-(2-methylphenoxy)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 789209
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1CCC(Oc2c(C)cccc2)CC1)C(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(C(=O)N1CCC(CC1)Oc1ccccc1C)C
• InChI: InChI=1S/C20H31N3O2/c1-16-6-4-5-7-19(16)25-18-8-10-23(11-9-18)20(24)17(2)22-14-12-21(3)13-15-22/h4-7,17-18H,8-15H2,1-3H3
• InChIKey: HRESSYALKUKWJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenoxy)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methylphenoxy)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-methyl-4-{1-methyl-2-[4-(2-methylphenoxy)-1-piperidinyl]-2-oxoethyl}piperazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.75
• 极化表面积: 36.02 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32027364
• LogD (pH = 7.4): 1.3935183
• Log P: 1.8900787
• 摩尔折射率: 101.2577 cm^3
• 极化性: 39.5171 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4