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

• ChemBase编号: 794523
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C(=O)C2(CC2)C)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)C(=O)C1(C)CC1
• InChI: InChI=1S/C19H31N5O2/c1-19(7-8-19)18(26)24-9-3-4-14(12-24)17-21-20-16(22(17)2)13-23-10-5-15(25)6-11-23/h14-15,25H,3-13H2,1-2H3
• InChIKey: LNUAYIRDJIFWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({4-methyl-5-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-[(4-methyl-5-{1-[(1-methylcyclopropyl)carbonyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1647377
• LogD (pH = 7.4): -0.26176482
• Log P: -0.22107412
• 摩尔折射率: 101.9041 cm^3
• 极化性: 38.674667 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.15
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4