1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(1-methylcyclopropyl)propan-1-one

• ChemBase编号: 544301
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: N1(C(=O)CCC2(CC2)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCC1(C)CC1
• InChI: InChI=1S/C20H30N2O/c1-15-6-7-17(13-16(15)2)21-18-5-4-12-22(14-18)19(23)8-9-20(3)10-11-20/h6-7,13,18,21H,4-5,8-12,14H2,1-3H3
• InChIKey: VGIHVCVUVDWHOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(1-methylcyclopropyl)propan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(1-methylcyclopropyl)propan-1-one
• 别名: N-(3,4-dimethylphenyl)-1-[3-(1-methylcyclopropyl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7861812
• LogD (pH = 7.4): 3.8953962
• Log P: 3.8969836
• 摩尔折射率: 96.8861 cm^3
• 极化性: 36.857044 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.23
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5