2-[methyl(1-methylpiperidin-4-yl)amino]-1-[4-(3-methylphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 441999
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N1CCC(Oc2cc(ccc2)C)CC1)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)N1CCC(CC1)Oc1cccc(c1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-17-5-4-6-20(15-17)26-19-9-13-24(14-10-19)21(25)16-23(3)18-7-11-22(2)12-8-18/h4-6,15,18-19H,7-14,16H2,1-3H3
• InChIKey: JSZBJVBHZYPKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(1-methylpiperidin-4-yl)amino]-1-[4-(3-methylphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(1-methylpiperidin-4-yl)amino]-1-[4-(3-methylphenoxy)piperidin-1-yl]ethanone
• 别名: N,1-dimethyl-N-{2-[4-(3-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8100858
• LogD (pH = 7.4): -0.44195732
• Log P: 1.501001
• 摩尔折射率: 106.1648 cm^3
• 极化性: 41.35957 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.96
• LOG S: -4.35
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5