N-cyclopentyl-4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 711420
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: n1(nc(cc1C)C)CCNC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCn1nc(cc1C)C)NC1CCCC1
• InChI: InChI=1S/C24H35N5O/c1-18-17-19(2)29(27-18)16-13-25-21-11-14-28(15-12-21)23-9-7-20(8-10-23)24(30)26-22-5-3-4-6-22/h7-10,17,21-22,25H,3-6,11-16H2,1-2H3,(H,26,30)
• InChIKey: KHCFWROZMYMESE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-4-(4-{[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N-cyclopentyl-4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-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): -0.4956959
• LogD (pH = 7.4): 0.3447916
• Log P: 2.7145786
• 摩尔折射率: 133.7649 cm^3
• 极化性: 46.312645 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -6.4
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7