2-(1-{[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase编号: 641300
• 分子式: C18H26FN5O2S
• 平均质量: 395.4947432
• 单一同位素质量: 395.17912432
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)N1CCC(Cn2nnc(c2)C(N)(C)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)N1CCC(CC1)Cn1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C18H26FN5O2S/c1-13-4-5-15(19)10-16(13)27(25,26)24-8-6-14(7-9-24)11-23-12-17(21-22-23)18(2,3)20/h4-5,10,12,14H,6-9,11,20H2,1-3H3
• InChIKey: FGIUHDYDTBEPFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-[1-({1-[(5-fluoro-2-methylphenyl)sulfonyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61072505
• LogD (pH = 7.4): 0.86767274
• Log P: 2.2089899
• 摩尔折射率: 114.0247 cm^3
• 极化性: 39.900036 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.44
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4