N-ethyl-6-{[(1-methylpiperidin-3-yl)methyl]sulfamoyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 519603
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)NCC)CC2)cc1)NCC1CN(CCC1)C
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C19H30N4O3S/c1-3-20-19(24)23-10-8-16-11-18(7-6-17(16)14-23)27(25,26)21-12-15-5-4-9-22(2)13-15/h6-7,11,15,21H,3-5,8-10,12-14H2,1-2H3,(H,20,24)
• InChIKey: LIUZUTFKZCHFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-{[(1-methylpiperidin-3-yl)methyl]sulfamoyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-ethyl-6-{[(1-methylpiperidin-3-yl)methyl]sulfamoyl}-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-ethyl-6-({[(1-methylpiperidin-3-yl)methyl]amino}sulfonyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.132106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7351372
• LogD (pH = 7.4): 0.03367477
• Log P: 0.78703433
• 摩尔折射率: 107.7284 cm^3
• 极化性: 41.96419 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.61
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4