N-cyclopentyl-4-(4-{[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 446323
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(c(nn(c1)C)C)C(NC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1)C
• Canonical SMILES: CC(c1cn(nc1C)C)NC1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H35N5O/c1-17(23-16-28(3)27-18(23)2)25-21-12-14-29(15-13-21)22-10-8-19(9-11-22)24(30)26-20-6-4-5-7-20/h8-11,16-17,20-21,25H,4-7,12-15H2,1-3H3,(H,26,30)
• InChIKey: VDIKRMWWARNSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(4-{[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-4-(4-{[1-(1,3-dimethylpyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N-cyclopentyl-4-(4-{[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27845678
• LogD (pH = 7.4): 0.9846904
• Log P: 2.8543444
• 摩尔折射率: 133.5576 cm^3
• 极化性: 46.38777 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -6.14
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6