2-methoxy-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 831784
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc2CCCc2nc1OC)CC1CCCO1
• InChI: InChI=1S/C24H37N3O4/c1-29-14-12-26-10-8-18(9-11-26)16-27(17-20-6-4-13-31-20)24(28)21-15-19-5-3-7-22(19)25-23(21)30-2/h15,18,20H,3-14,16-17H2,1-2H3
• InChIKey: LARCDFOEYBRIFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8753213
• LogD (pH = 7.4): 0.78992164
• Log P: 2.230974
• 摩尔折射率: 121.5743 cm^3
• 极化性: 46.67779 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.03
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7