N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 774755
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)NC2CCN(c3c(C#N)cccn3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C21H23N5O2/c1-28-21-17(12-14-4-2-6-18(14)25-21)20(27)24-16-7-10-26(11-8-16)19-15(13-22)5-3-9-23-19/h3,5,9,12,16H,2,4,6-8,10-11H2,1H3,(H,24,27)
• InChIKey: IIJRFNIYEKWUMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[1-(3-cyano-2-pyridinyl)-4-piperidinyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.544024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2976122
• LogD (pH = 7.4): 2.2990663
• Log P: 2.2990851
• 摩尔折射率: 106.9381 cm^3
• 极化性: 39.59393 Å^3
• 极化表面积: 91.14 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.53
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4