2-cyclopentyl-N-[3-(4-{[2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 389871
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N1(c2cc(NC(=O)CC3CCCC3)ccc2)CCC(CC1)NCCc1ccncc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCCc1ccncc1)CC1CCCC1
• InChI: InChI=1S/C25H34N4O/c30-25(18-21-4-1-2-5-21)28-23-6-3-7-24(19-23)29-16-11-22(12-17-29)27-15-10-20-8-13-26-14-9-20/h3,6-9,13-14,19,21-22,27H,1-2,4-5,10-12,15-18H2,(H,28,30)
• InChIKey: HUVYXHKUHQYPMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17534336
• LogD (pH = 7.4): 1.0755574
• Log P: 3.615755
• 摩尔折射率: 123.893 cm^3
• 极化性: 47.14681 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -5.74
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8