N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 551317
• 分子式: C18H25N3O2S2
• 平均质量: 379.54
• 单一同位素质量: 379.13881906
• SMILES: S(=O)(=O)(NCC1CN(Cc2sc(nc2)C)CCC1)Cc1ccccc1
• Canonical SMILES: Cc1ncc(s1)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H25N3O2S2/c1-15-19-11-18(24-15)13-21-9-5-8-17(12-21)10-20-25(22,23)14-16-6-3-2-4-7-16/h2-4,6-7,11,17,20H,5,8-10,12-14H2,1H3
• InChIKey: AKYZPBLTTDWMKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.61484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37459132
• LogD (pH = 7.4): 1.3065314
• Log P: 1.7328225
• 摩尔折射率: 101.9161 cm^3
• 极化性: 40.30244 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.59
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6