1-phenyl-N-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)methyl]methanesulfonamide

• ChemBase编号: 730243
• 分子式: C20H29N3O2S2
• 平均质量: 407.59316
• 单一同位素质量: 407.17011918
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc(cs2)C(C)C)CCC1)Cc1ccccc1
• Canonical SMILES: CC(c1csc(n1)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H29N3O2S2/c1-16(2)19-14-26-20(22-19)13-23-10-6-9-18(12-23)11-21-27(24,25)15-17-7-4-3-5-8-17/h3-5,7-8,14,16,18,21H,6,9-13,15H2,1-2H3
• InChIKey: KCMQCZHPFPSHAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)methyl]methanesulfonamide
• IUPAC传统名: N-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.613833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5605018
• LogD (pH = 7.4): 2.8174982
• Log P: 2.9253771
• 摩尔折射率: 110.8112 cm^3
• 极化性: 43.97788 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6