dimethyl(2-{2-[1-(1-methyl-1H-indole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 597902
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C22H29N5O/c1-24(2)14-15-26-13-10-23-21(26)17-8-11-27(12-9-17)22(28)19-16-25(3)20-7-5-4-6-18(19)20/h4-7,10,13,16-17H,8-9,11-12,14-15H2,1-3H3
• InChIKey: GPGGYFHVLCMBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(1-methyl-1H-indole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(1-methylindole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(1-methyl-1H-indol-3-yl)carbonyl]piperidin-4-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): -1.3858421
• LogD (pH = 7.4): 0.57909214
• Log P: 2.1102939
• 摩尔折射率: 113.0205 cm^3
• 极化性: 43.84386 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: 1.05
• LOG S: -2.86
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 5