1-methyl-6-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole

• ChemBase编号: 774154
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCN(Cc2ncccc2)CCC1)C
• Canonical SMILES: Cn1ccc2c1cc(cc2)CN1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H26N4/c1-23-12-8-19-7-6-18(15-21(19)23)16-24-10-4-11-25(14-13-24)17-20-5-2-3-9-22-20/h2-3,5-9,12,15H,4,10-11,13-14,16-17H2,1H3
• InChIKey: RDPJCIGOXGIFBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4390248
• LogD (pH = 7.4): 1.2314696
• Log P: 2.7324326
• 摩尔折射率: 103.4329 cm^3
• 极化性: 41.299374 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.02
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4