3-methyl-1-(4-{[1-(4-methylphenyl)propan-2-yl]amino}piperidin-1-yl)butan-1-one

• ChemBase编号: 795590
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(C(=O)CC(C)C)CCC(NC(Cc2ccc(cc2)C)C)CC1
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)NC(Cc1ccc(cc1)C)C)C
• InChI: InChI=1S/C20H32N2O/c1-15(2)13-20(23)22-11-9-19(10-12-22)21-17(4)14-18-7-5-16(3)6-8-18/h5-8,15,17,19,21H,9-14H2,1-4H3
• InChIKey: KOMSKSQRBTVWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(4-{[1-(4-methylphenyl)propan-2-yl]amino}piperidin-1-yl)butan-1-one
• IUPAC传统名: 3-methyl-1-(4-{[1-(4-methylphenyl)propan-2-yl]amino}piperidin-1-yl)butan-1-one
• 别名: 1-(3-methylbutanoyl)-N-[1-methyl-2-(4-methylphenyl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.20542882
• LogD (pH = 7.4): 0.68616164
• Log P: 3.4360764
• 摩尔折射率: 97.0198 cm^3
• 极化性: 37.98778 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.65
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6