6-(4-cyclopentylpiperazin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 349560
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCN(CC1)C1CCCC1)NCCCc1ccccn1
• InChI: InChI=1S/C23H31N5O/c29-23(25-13-5-7-20-6-3-4-12-24-20)19-10-11-22(26-18-19)28-16-14-27(15-17-28)21-8-1-2-9-21/h3-4,6,10-12,18,21H,1-2,5,7-9,13-17H2,(H,25,29)
• InChIKey: NPIFQUYSUZNSMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-cyclopentylpiperazin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-cyclopentylpiperazin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(4-cyclopentyl-1-piperazinyl)-N-[3-(2-pyridinyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.611186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.012858769
• LogD (pH = 7.4): 1.8015419
• Log P: 2.848159
• 摩尔折射率: 116.4695 cm^3
• 极化性: 44.264954 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.23
• LOG S: -5.72
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7