3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1-methyl-1H-indole

• ChemBase编号: 753840
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: Cn1cc(c2c1cccc2)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H24N4/c1-21-13-17(18-6-2-3-7-19(18)21)14-22-9-4-5-16(11-22)12-23-10-8-20-15-23/h2-3,6-8,10,13,15-16H,4-5,9,11-12,14H2,1H3
• InChIKey: TWMXFDDWOGFOCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1-methyl-1H-indole
• IUPAC传统名: 3-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1-methylindole
• 别名: 3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.17171
• LogD (pH = 7.4): 0.34010798
• Log P: 2.6543267
• 摩尔折射率: 94.6756 cm^3
• 极化性: 37.36676 Å^3
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.19
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 4