3-(1-{[1-(2-methylpyridin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propanoic acid

• ChemBase编号: 710991
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1nc(cn1CC1CCN(c2cc(ncc2)C)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nnn(c1)CC1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C17H23N5O2/c1-13-10-16(4-7-18-13)21-8-5-14(6-9-21)11-22-12-15(19-20-22)2-3-17(23)24/h4,7,10,12,14H,2-3,5-6,8-9,11H2,1H3,(H,23,24)
• InChIKey: JBPUCPGPQDAJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(2-methylpyridin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propanoic acid
• IUPAC传统名: 3-(1-{[1-(2-methylpyridin-4-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)propanoic acid
• 别名: 3-(1-{[1-(2-methyl-4-pyridinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8865097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4047992
• LogD (pH = 7.4): -0.42075297
• Log P: -0.4098619
• 摩尔折射率: 102.0054 cm^3
• 极化性: 34.16226 Å^3
• 极化表面积: 84.14 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: 1.35
• LOG S: -2.36
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6