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

• ChemBase编号: 549595
• 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)NCCCn1cncc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCCCn1cncc1)CC1CCCC1
• InChI: InChI=1S/C24H35N5O/c30-24(17-20-5-1-2-6-20)27-22-7-3-8-23(18-22)29-14-9-21(10-15-29)26-11-4-13-28-16-12-25-19-28/h3,7-8,12,16,18-21,26H,1-2,4-6,9-11,13-15,17H2,(H,27,30)
• InChIKey: HZLBNYWMLVHGFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9813691
• LogD (pH = 7.4): -0.09659645
• Log P: 2.78718
• 摩尔折射率: 123.4882 cm^3
• 极化性: 46.688114 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: 3.08
• LOG S: -5.6
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9