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

• ChemBase编号: 731143
• 分子式: C19H35N7O
• 平均质量: 377.5275
• 单一同位素质量: 377.29030878
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CN2CCN(CCC2)C)CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H35N7O/c1-22(2)14-17-20-21-19(24(17)4)16-7-5-10-26(13-16)18(27)15-25-9-6-8-23(3)11-12-25/h16H,5-15H2,1-4H3
• InChIKey: OHCGNTVHDHZGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(4-methyl-1,4-diazepan-1-yl)acetyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.1234293
• LogD (pH = 7.4): -2.3966238
• Log P: -1.0763664
• 摩尔折射率: 110.6241 cm^3
• 极化性: 41.819958 Å^3
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.23
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 5