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

• ChemBase编号: 635195
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: n1(c(nnc1CO)CC1CCN(CC2CCN(CC2)C(C)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H35N5O/c1-15(2)24-10-6-17(7-11-24)13-23-8-4-16(5-9-23)12-18-20-21-19(14-25)22(18)3/h15-17,25H,4-14H2,1-3H3
• InChIKey: SRLLFMMYBCHHJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-methyl-5-[(1-{[1-(propan-2-yl)piperidin-4-yl]methyl}piperidin-4-yl)methyl]-4H-1,2,4-triazol-3-yl}methanol
• IUPAC传统名: [5-({1-[(1-isopropylpiperidin-4-yl)methyl]piperidin-4-yl}methyl)-4-methyl-1,2,4-triazol-3-yl]methanol
• 别名: [5-({1-[(1-isopropylpiperidin-4-yl)methyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.839898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.30691
• LogD (pH = 7.4): -4.10736
• Log P: 0.48289877
• 摩尔折射率: 104.4472 cm^3
• 极化性: 39.622593 Å^3
• 极化表面积: 57.42 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: 0.19
• LOG S: -0.91
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6