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

• ChemBase编号: 456170
• 分子式: C21H30N4O2S2
• 平均质量: 434.6185
• 单一同位素质量: 434.18101822
• SMILES: c1(ncc(s1)CN1CC(CNS(=O)(=O)Cc2ccccc2)CCC1)N1CCCC1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C21H30N4O2S2/c26-29(27,17-18-7-2-1-3-8-18)23-13-19-9-6-10-24(15-19)16-20-14-22-21(28-20)25-11-4-5-12-25/h1-3,7-8,14,19,23H,4-6,9-13,15-17H2
• InChIKey: NKAZMBZVUJNLHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.614781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7207942
• LogD (pH = 7.4): 2.3947918
• Log P: 2.8078492
• 摩尔折射率: 118.9183 cm^3
• 极化性: 46.314243 Å^3
• 极化表面积: 65.54 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: 2.98
• LOG S: -4.74
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7