4-oxo-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]butane-1-sulfonamide

• ChemBase编号: 451260
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)CCCS(=O)(=O)N
• InChI: InChI=1S/C18H27N3O3S/c19-25(23,24)13-3-6-18(22)20-11-8-17(9-12-20)21-10-7-15-4-1-2-5-16(15)14-21/h1-2,4-5,17H,3,6-14H2,(H2,19,23,24)
• InChIKey: QNFYKGXPWONHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]butane-1-sulfonamide
• IUPAC传统名: 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.701696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1157417
• LogD (pH = 7.4): -1.4939905
• Log P: 0.052174218
• 摩尔折射率: 98.7186 cm^3
• 极化性: 38.94621 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.8
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5