1,2-dimethyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indol-5-ol

• ChemBase编号: 560147
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1c2cc(O)ccc2n(c1C)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H27N3O2S/c1-14-19(17-13-16(24)3-4-18(17)21(14)2)20(25)23-7-5-15(6-8-23)22-9-11-26-12-10-22/h3-4,13,15,24H,5-12H2,1-2H3
• InChIKey: VFSVOVKDVIXVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indol-5-ol
• IUPAC传统名: 1,2-dimethyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]indol-5-ol
• 别名: 1,2-dimethyl-3-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.549976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0685196
• LogD (pH = 7.4): 0.66176885
• Log P: 1.6186589
• 摩尔折射率: 108.8548 cm^3
• 极化性: 42.204315 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.55
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 2