2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 833584
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: n1(nc(nc1C)C)CC(=O)N1CCC(Oc2cc(CN(Cc3cocc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C24H31N5O3/c1-18-25-19(2)29(26-18)16-24(30)28-10-7-22(8-11-28)32-23-6-4-5-20(13-23)14-27(3)15-21-9-12-31-17-21/h4-6,9,12-13,17,22H,7-8,10-11,14-16H2,1-3H3
• InChIKey: VRQMNUKHSMSWBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]ethanone
• 别名: 1-[3-({1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-4-piperidinyl}oxy)phenyl]-N-(3-furylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23077828
• LogD (pH = 7.4): 1.5108501
• Log P: 2.0663292
• 摩尔折射率: 134.5537 cm^3
• 极化性: 46.931843 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.78
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 8