4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]benzamide

• ChemBase编号: 588127
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC2CN(Cc3ncccc3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C24H29N5O/c1-18-14-19(2)29(27-18)15-20-8-10-21(11-9-20)24(30)26-23-7-5-13-28(17-23)16-22-6-3-4-12-25-22/h3-4,6,8-12,14,23H,5,7,13,15-17H2,1-2H3,(H,26,30)
• InChIKey: VTMSBVLGCSDLGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(2-pyridinylmethyl)-3-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.133385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4300923
• LogD (pH = 7.4): 2.53331
• Log P: 2.6033084
• 摩尔折射率: 130.4541 cm^3
• 极化性: 45.3873 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.42
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6