dimethyl(2-{2-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 849828
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C22H29N5O/c1-24(2)13-14-26-12-10-23-21(26)18-8-6-11-27(16-18)22(28)20-15-17-7-4-5-9-19(17)25(20)3/h4-5,7,9-10,12,15,18H,6,8,11,13-14,16H2,1-3H3
• InChIKey: MSVVGDNKOQZCLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(1-methylindole-2-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(1-methyl-1H-indol-2-yl)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): -1.2985795
• LogD (pH = 7.4): 0.6568933
• Log P: 2.1862023
• 摩尔折射率: 112.744 cm^3
• 极化性: 43.843796 Å^3
• 极化表面积: 46.3 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: 3
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.59
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 5