[(5-{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 844048
• 分子式: C21H31N7
• 平均质量: 381.51774
• 单一同位素质量: 381.26409403
• SMILES: n1(c(nnc1C1CCN(Cc2nc3c(n2CC)cccc3)CC1)CN(C)C)C
• Canonical SMILES: CCn1c(CN2CCC(CC2)c2nnc(n2C)CN(C)C)nc2c1cccc2
• InChI: InChI=1S/C21H31N7/c1-5-28-18-9-7-6-8-17(18)22-19(28)15-27-12-10-16(11-13-27)21-24-23-20(26(21)4)14-25(2)3/h6-9,16H,5,10-15H2,1-4H3
• InChIKey: UOHNXUFZRNILCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(5-{1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6294845
• LogD (pH = 7.4): 1.013915
• Log P: 1.4066358
• 摩尔折射率: 114.6578 cm^3
• 极化性: 44.36978 Å^3
• 极化表面积: 55.01 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: 0
• Log P: 2.67
• LOG S: -3.25
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6