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

• ChemBase编号: 699094
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C18H20ClN5O/c19-13-4-5-16(21-11-13)23-6-8-24(9-7-23)18-14(17(20)25)10-12-2-1-3-15(12)22-18/h4-5,10-11H,1-3,6-9H2,(H2,20,25)
• InChIKey: NZOUIKQNVLXSJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.056751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2814913
• LogD (pH = 7.4): 2.892651
• Log P: 2.9093862
• 摩尔折射率: 99.689 cm^3
• 极化性: 36.42225 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.01
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3