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

• ChemBase编号: 573242
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(CC1)NCCn1nccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCn1cccn1)NCc1cccnc1
• InChI: InChI=1S/C23H28N6O/c30-23(26-18-19-3-1-10-24-17-19)20-4-6-22(7-5-20)28-14-8-21(9-15-28)25-12-16-29-13-2-11-27-29/h1-7,10-11,13,17,21,25H,8-9,12,14-16,18H2,(H,26,30)
• InChIKey: FVWHKJUWPHLNDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.607461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7454777
• LogD (pH = 7.4): -0.8369149
• Log P: 1.5357459
• 摩尔折射率: 130.0662 cm^3
• 极化性: 44.84289 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 1.49
• LOG S: -4.93
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 8