dimethyl(3-{2-[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 790696
• 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)CCCN(C)C)CCC2)(CC1)c1ccccc1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)C1(CC1)c1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-25(2)14-7-16-26-17-13-24-21(26)19-8-6-15-27(18-19)22(28)23(11-12-23)20-9-4-3-5-10-20/h3-5,9-10,13,17,19H,6-8,11-12,14-16,18H2,1-2H3
• InChIKey: BXLFHBLBYQWBLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-(2-{1-[(1-phenylcyclopropyl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)propan-1-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.91
• 极化表面积: 41.37 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4641156
• LogD (pH = 7.4): 0.34931368
• Log P: 2.619163
• 摩尔折射率: 113.0734 cm^3
• 极化性: 43.71851 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7