3-{1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 635462
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(nc(nn1C)C)CN1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)Cc1nc(nn1C)C
• InChI: InChI=1S/C21H32N6O/c1-17-23-20(26(3)24-17)16-27-13-6-7-18(15-27)9-10-21(28)25(2)14-11-19-8-4-5-12-22-19/h4-5,8,12,18H,6-7,9-11,13-16H2,1-3H3
• InChIKey: HZMRVKCKDRUILY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{1-[(dimethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-N-methyl-N-(2-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.04305026
• LogD (pH = 7.4): 1.4156284
• Log P: 1.5474674
• 摩尔折射率: 122.3591 cm^3
• 极化性: 42.575493 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 0.75
• LOG S: -1.34
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8