methyl[(1-{[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 636735
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CNC)CCC2)scc2c1CCCC2
• Canonical SMILES: CNCc1nnn(c1)CC1CCCN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C19H27N5OS/c1-20-9-16-12-24(22-21-16)11-14-5-4-8-23(10-14)19(25)18-17-7-3-2-6-15(17)13-26-18/h12-14,20H,2-11H2,1H3
• InChIKey: FAWAUUVXTHGSFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-{[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(1-{[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methyl]amine
• 别名: N-methyl-1-(1-{[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16505976
• LogD (pH = 7.4): 1.8992966
• Log P: 2.6352186
• 摩尔折射率: 115.5283 cm^3
• 极化性: 39.3717 Å^3
• 极化表面积: 63.05 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: 1.28
• LOG S: -3.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5