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

• ChemBase编号: 769555
• 分子式: C19H27N3S
• 平均质量: 329.50278
• 单一同位素质量: 329.19256888
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCC(N2CCSCC2)CC1)C
• Canonical SMILES: Cn1ccc2c1cc(cc2)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H27N3S/c1-20-7-4-17-3-2-16(14-19(17)20)15-21-8-5-18(6-9-21)22-10-12-23-13-11-22/h2-4,7,14,18H,5-6,8-13,15H2,1H3
• InChIKey: LOXIWPFNSJCHTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.183826
• LogD (pH = 7.4): 0.4287277
• Log P: 2.6250455
• 摩尔折射率: 101.3951 cm^3
• 极化性: 40.443825 Å^3
• 极化表面积: 11.41 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: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.17
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 3