2-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 356659
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C20H30N4O2/c21-19(26)17-12-14-4-3-7-18(14)22-20(17)23-9-10-24(15-5-1-2-6-15)16(13-23)8-11-25/h12,15-16,25H,1-11,13H2,(H2,21,26)
• InChIKey: KPRBZVUSWXDADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.050326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1289274
• LogD (pH = 7.4): 0.69374835
• Log P: 1.8217628
• 摩尔折射率: 103.4702 cm^3
• 极化性: 38.99637 Å^3
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.44
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 5