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

• ChemBase编号: 400893
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: N1(c2cc(NC(=O)CC3CCCC3)ccc2)CCC(CC1)NCCCn1nccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCCCn1cccn1)CC1CCCC1
• InChI: InChI=1S/C24H35N5O/c30-24(18-20-6-1-2-7-20)27-22-8-3-9-23(19-22)28-16-10-21(11-17-28)25-12-4-14-29-15-5-13-26-29/h3,5,8-9,13,15,19-21,25H,1-2,4,6-7,10-12,14,16-18H2,(H,27,30)
• InChIKey: JWLDEMKNESGLKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12597527
• LogD (pH = 7.4): 0.29628772
• Log P: 3.109834
• 摩尔折射率: 134.5401 cm^3
• 极化性: 46.682156 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -5.83
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9