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

• ChemBase编号: 824175
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(NC1CCN(Cc2ncccc2)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O/c27-21(17-6-4-16(5-7-17)20-8-12-23-25-20)24-18-9-13-26(14-10-18)15-19-3-1-2-11-22-19/h1-8,11-12,18H,9-10,13-15H2,(H,23,25)(H,24,27)
• InChIKey: CBCAGRUYOOOSGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3344636
• LogD (pH = 7.4): 1.8015718
• Log P: 1.9999006
• 摩尔折射率: 105.8693 cm^3
• 极化性: 41.473953 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.81
• LOG S: -1.23
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5