N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-(morpholin-3-yl)acetamide

• ChemBase编号: 652209
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: n1c2c(cc(c1)CNC(=O)CC1NCCOC1)CCC2
• Canonical SMILES: O=C(CC1COCCN1)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C15H21N3O2/c19-15(7-13-10-20-5-4-16-13)18-9-11-6-12-2-1-3-14(12)17-8-11/h6,8,13,16H,1-5,7,9-10H2,(H,18,19)
• InChIKey: ZLRWBECTNXTPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-(morpholin-3-yl)acetamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.396736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5019615
• LogD (pH = 7.4): -0.41188067
• Log P: 0.16851984
• 摩尔折射率: 75.8541 cm^3
• 极化性: 29.661762 Å^3
• 极化表面积: 63.25 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: 2
• Log P: -0.73
• LOG S: -0.59
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4