4-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 633037
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1n(cc(n1)C1CC1)C1CCN(Cc2c(c(ncc2CO)C)O)CC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCC(CC1)n1nnc(c1)C1CC1)O)C
• InChI: InChI=1S/C18H25N5O2/c1-12-18(25)16(14(11-24)8-19-12)9-22-6-4-15(5-7-22)23-10-17(20-21-23)13-2-3-13/h8,10,13,15,24-25H,2-7,9,11H2,1H3
• InChIKey: SLRPNMOBYGIPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-{[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]methyl}-5-(hydroxymethyl)-2-methyl-3-pyridinol

理论计算性质

JChem

• Acid pKa: 8.128895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3873193
• LogD (pH = 7.4): -0.6660631
• Log P: -0.26455295
• 摩尔折射率: 106.6042 cm^3
• 极化性: 36.28239 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.12
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5