1-methyl-6-{[4-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 342301
• 分子式: C21H31N3
• 平均质量: 325.49094
• 单一同位素质量: 325.25179801
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCC(CN2CCCCC2)CC1)C
• Canonical SMILES: Cn1ccc2c1cc(cc2)CN1CCC(CC1)CN1CCCCC1
• InChI: InChI=1S/C21H31N3/c1-22-12-9-20-6-5-19(15-21(20)22)17-24-13-7-18(8-14-24)16-23-10-3-2-4-11-23/h5-6,9,12,15,18H,2-4,7-8,10-11,13-14,16-17H2,1H3
• InChIKey: XZHCFQPSWDPECB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-{[4-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-methyl-6-{[4-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}indole
• 别名: 1-methyl-6-{[4-(1-piperidinylmethyl)-1-piperidinyl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.9325178
• LogD (pH = 7.4): -0.5945661
• Log P: 3.5748537
• 摩尔折射率: 102.995 cm^3
• 极化性: 41.09744 Å^3
• 极化表面积: 11.41 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: 3.94
• LOG S: -3.93
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 4