3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase编号: 771996
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1C(=O)c2c(CC1C(=O)N1CCC(N3CCSCC3)CC1)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H25N3O2S/c23-18-16-4-2-1-3-14(16)13-17(20-18)19(24)22-7-5-15(6-8-22)21-9-11-25-12-10-21/h1-4,15,17H,5-13H2,(H,20,23)
• InChIKey: QBLDXIFBWPMHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC传统名: 3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-isoquinolin-1-one
• 别名: 3-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]-3,4-dihydroisoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.7926855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1553586
• LogD (pH = 7.4): -0.42641774
• Log P: 0.8057647
• 摩尔折射率: 101.5994 cm^3
• 极化性: 38.870426 Å^3
• 极化表面积: 52.65 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: 0.95
• LOG S: -2.63
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2