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

• ChemBase编号: 784024
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(cc2)OC)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C20H31N5O2/c1-23(12-13-26)15-19-21-22-20(24(19)2)17-8-10-25(11-9-17)14-16-4-6-18(27-3)7-5-16/h4-7,17,26H,8-15H2,1-3H3
• InChIKey: RHLOVSDFZGMREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[(5-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)amino}ethanol
• 别名: 2-[({5-[1-(4-methoxybenzyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• LogD (pH = 7.4): -0.48400706
• Log P: 0.6189538
• 摩尔折射率: 109.5305 cm^3
• 极化性: 41.41188 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.593013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.118031

Provided by Chembridge

• Log P: 1.48
• LOG S: -2.18
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1