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

• ChemBase编号: 865047
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: n1(nc(cc1C)C)CCNC1CCN(c2cc(NC(=O)CC3CCCC3)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCCn1nc(cc1C)C)CC1CCCC1
• InChI: InChI=1S/C25H37N5O/c1-19-16-20(2)30(28-19)15-12-26-22-10-13-29(14-11-22)24-9-5-8-23(18-24)27-25(31)17-21-6-3-4-7-21/h5,8-9,16,18,21-22,26H,3-4,6-7,10-15,17H2,1-2H3,(H,27,31)
• InChIKey: PVJZQGOAFDJPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[3-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[3-(4-{[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-cyclopentyl-N-[3-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.093079
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16815042
• LogD (pH = 7.4): 1.0109888
• Log P: 3.3808057
• 摩尔折射率: 139.4159 cm^3
• 极化性: 48.36452 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -6.64
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 8