2-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 632276
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(N1CCC(NC(=O)C2N(Cc3c(C2)cccc3)CC)CC1)C
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H27N3O3S/c1-3-20-13-15-7-5-4-6-14(15)12-17(20)18(22)19-16-8-10-21(11-9-16)25(2,23)24/h4-7,16-17H,3,8-13H2,1-2H3,(H,19,22)
• InChIKey: IAEDREZHAUMZTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-ethyl-N-[1-(methylsulfonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.158624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5819627
• LogD (pH = 7.4): -0.06506416
• Log P: 0.16675137
• 摩尔折射率: 98.531 cm^3
• 极化性: 39.020752 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: 0.85
• LOG S: -2.59
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3