N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 478544
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H27N5O/c1-14-15(2)22-24(16(14)3)13-19(25)21-17-7-10-23(11-8-17)12-18-6-4-5-9-20-18/h4-6,9,17H,7-8,10-13H2,1-3H3,(H,21,25)
• InChIKey: ZTNWLQZMOHYZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.132128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.940723
• LogD (pH = 7.4): 0.54585975
• Log P: 0.7552542
• 摩尔折射率: 109.9319 cm^3
• 极化性: 37.854412 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5