N-benzyl-N-methyl-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-3-amine

• ChemBase编号: 829850
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c2cc(C(=O)N3CC(N(Cc4ccccc4)C)CCC3)ccn2)cnnc1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ccnc(c1)n1cnnc1)Cc1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-25(13-17-6-3-2-4-7-17)19-8-5-11-26(14-19)21(28)18-9-10-22-20(12-18)27-15-23-24-16-27/h2-4,6-7,9-10,12,15-16,19H,5,8,11,13-14H2,1H3
• InChIKey: BVXKRLQKINEWIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3952656
• LogD (pH = 7.4): 0.2973365
• Log P: 1.6594183
• 摩尔折射率: 121.0939 cm^3
• 极化性: 41.08105 Å^3
• 极化表面积: 67.15 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: 0.47
• LOG S: -2.35
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5