2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 723806
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)Oc1c(cc(CN2CCCC2)cc1)C
• Canonical SMILES: Cc1cc(ccc1Oc1nc2CCCc2cc1C(=O)N)CN1CCCC1
• InChI: InChI=1S/C21H25N3O2/c1-14-11-15(13-24-9-2-3-10-24)7-8-19(14)26-21-17(20(22)25)12-16-5-4-6-18(16)23-21/h7-8,11-12H,2-6,9-10,13H2,1H3,(H2,22,25)
• InChIKey: MXXFMLNLGKWEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.812966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2421197
• LogD (pH = 7.4): 1.8355106
• Log P: 3.4431756
• 摩尔折射率: 103.1161 cm^3
• 极化性: 39.00246 Å^3
• 极化表面积: 68.45 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: 1
• Log P: 2.92
• LOG S: -4.26
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5