2-{3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenyl}ethan-1-amine

• ChemBase编号: 557641
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: n1(c(nnc1C1CCN(Cc2cc(ccc2)CCN)CC1)CN(C)C)CC
• Canonical SMILES: NCCc1cccc(c1)CN1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C21H34N6/c1-4-27-20(16-25(2)3)23-24-21(27)19-9-12-26(13-10-19)15-18-7-5-6-17(14-18)8-11-22/h5-7,14,19H,4,8-13,15-16,22H2,1-3H3
• InChIKey: NWSLYORPTPGGFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenyl}ethan-1-amine
• IUPAC传统名: 2-{3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenyl}ethanamine
• 别名: 2-{3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.923077
• LogD (pH = 7.4): -2.5117285
• Log P: 1.2379646
• 摩尔折射率: 114.752 cm^3
• 极化性: 43.421947 Å^3
• 极化表面积: 63.21 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.12
• 极化表面积: 63.21 Å^2
• 可自由旋转的化学键: 8