1-methyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-indole

• ChemBase编号: 790133
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CCC1)c1cc2n(ccc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O/c1-23-12-8-17-6-7-18(15-20(17)23)21(26)25-11-4-10-24(13-14-25)16-19-5-2-3-9-22-19/h2-3,5-9,12,15H,4,10-11,13-14,16H2,1H3
• InChIKey: APXNAVPNMJWSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-indole
• IUPAC传统名: 1-methyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]indole
• 别名: 1-methyl-6-{[4-(2-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0230148
• LogD (pH = 7.4): 2.03419
• Log P: 2.0890281
• 摩尔折射率: 103.762 cm^3
• 极化性: 40.696304 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.04
• LOG S: -1.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3