2-[1-(3-methanesulfonylbenzoyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 669743
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(N3Cc4c(CC3)cccc4)CCC2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)C)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3S/c1-28(26,27)21-10-4-8-18(14-21)22(25)24-12-5-9-20(16-24)23-13-11-17-6-2-3-7-19(17)15-23/h2-4,6-8,10,14,20H,5,9,11-13,15-16H2,1H3
• InChIKey: BZEPUBPLDSNMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methanesulfonylbenzoyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(3-methanesulfonylbenzoyl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[3-(methylsulfonyl)benzoyl]-3-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 19.6814
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1452137
• LogD (pH = 7.4): 2.2828088
• Log P: 2.3601174
• 摩尔折射率: 112.0859 cm^3
• 极化性: 43.449936 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 1.4
• LOG S: -3.3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3