3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinoline

• ChemBase编号: 721326
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H27N3OS/c23-19(16-13-15-3-1-2-4-18(15)20-14-16)22-7-5-17(6-8-22)21-9-11-24-12-10-21/h13-14,17H,1-12H2
• InChIKey: KXHBDAUFLDUUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• IUPAC传统名: 3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• 别名: 3-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]-5,6,7,8-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2016939
• LogD (pH = 7.4): 0.5740006
• Log P: 1.7677009
• 摩尔折射率: 100.6425 cm^3
• 极化性: 38.449955 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2