2-[3-(morpholin-4-ylmethyl)phenyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 669054
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c(nc2c(c1)CCC2)c1cc(CN2CCOCC2)ccc1)C(=O)N
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H23N3O2/c21-20(24)17-12-15-4-2-6-18(15)22-19(17)16-5-1-3-14(11-16)13-23-7-9-25-10-8-23/h1,3,5,11-12H,2,4,6-10,13H2,(H2,21,24)
• InChIKey: ZLHXMZQMSGFILK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(morpholin-4-ylmethyl)phenyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(morpholin-4-ylmethyl)phenyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[3-(morpholin-4-ylmethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.487538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77250236
• LogD (pH = 7.4): 2.1129644
• Log P: 2.2437873
• 摩尔折射率: 97.8183 cm^3
• 极化性: 38.558216 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.0
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4