6-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 836919
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2ncc(C(=O)N(C)C)cc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1ccc(cn1)C(=O)N(C)C)C
• InChI: InChI=1S/C19H29N7O/c1-23(2)13-17-21-22-18(25(17)5)15-7-6-10-26(12-15)16-9-8-14(11-20-16)19(27)24(3)4/h8-9,11,15H,6-7,10,12-13H2,1-5H3
• InChIKey: OXRVEBPAWYYENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.71709937
• LogD (pH = 7.4): 0.4042642
• Log P: 0.46405917
• 摩尔折射率: 109.5353 cm^3
• 极化性: 39.8377 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.89
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5