1-phenyl-N-({1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 413551
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: S(=O)(=O)(NCC1CN(CCCn2nnnc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)CCCn1cnnn1
• InChI: InChI=1S/C17H26N6O2S/c24-26(25,14-16-6-2-1-3-7-16)19-12-17-8-4-9-22(13-17)10-5-11-23-15-18-20-21-23/h1-3,6-7,15,17,19H,4-5,8-14H2
• InChIKey: PKLJKFHWSHZJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-({1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: 1-phenyl-N-({1-[3-(1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}methyl)methanesulfonamide
• 别名: 1-phenyl-N-({1-[3-(1H-tetrazol-1-yl)propyl]piperidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.623943
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5876617
• LogD (pH = 7.4): -0.84823203
• Log P: 0.335199
• 摩尔折射率: 114.3013 cm^3
• 极化性: 39.457138 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.12
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8