N-{1-oxo-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]propan-2-yl}methanesulfonamide

• ChemBase编号: 537033
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(NC(C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H27N3O3S/c1-14(19-25(2,23)24)18(22)20-11-8-17(9-12-20)21-10-7-15-5-3-4-6-16(15)13-21/h3-6,14,17,19H,7-13H2,1-2H3
• InChIKey: LLIZKYNXEJSVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxo-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]propan-2-yl}methanesulfonamide
• IUPAC传统名: N-{1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• 别名: N-{2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-1-methyl-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.17305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0005383
• LogD (pH = 7.4): -1.3789142
• Log P: -0.068092324
• 摩尔折射率: 98.531 cm^3
• 极化性: 38.94621 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.05
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3