dimethyl[2-(2-{1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 393754
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)C1(CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H32N4O/c1-18-6-8-20(9-7-18)23(10-11-23)22(28)27-13-4-5-19(17-27)21-24-12-14-26(21)16-15-25(2)3/h6-9,12,14,19H,4-5,10-11,13,15-17H2,1-3H3
• InChIKey: LZGYMFWKFBIYKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl}imidazol-1-yl)ethyl]amine
• 别名: N,N-dimethyl-2-[2-(1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41215897
• LogD (pH = 7.4): 1.5433153
• Log P: 3.0726247
• 摩尔折射率: 113.2492 cm^3
• 极化性: 43.63999 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6