dimethyl(3-{2-[1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 549998
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(C2CN(C(=O)c3cc4c(nc3)CCCC4)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cnc2c(c1)CCCC2)C
• InChI: InChI=1S/C23H33N5O/c1-26(2)11-6-13-27-14-10-24-22(27)19-8-5-12-28(17-19)23(29)20-15-18-7-3-4-9-21(18)25-16-20/h10,14-16,19H,3-9,11-13,17H2,1-2H3
• InChIKey: KRHKFJZPFHSJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-{2-[1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0138326
• LogD (pH = 7.4): -0.15819608
• Log P: 2.1122208
• 摩尔折射率: 116.6502 cm^3
• 极化性: 44.285175 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.38
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6