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

• ChemBase编号: 315904
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H27N3O3/c1-26-21-18(11-16-6-2-8-19(16)23-21)20(25)22-12-15-5-3-9-24(13-15)14-17-7-4-10-27-17/h4,7,10-11,15H,2-3,5-6,8-9,12-14H2,1H3,(H,22,25)
• InChIKey: YTEZLMSBCLGTAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.431928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25516212
• LogD (pH = 7.4): 1.5171458
• Log P: 2.4619608
• 摩尔折射率: 104.2841 cm^3
• 极化性: 39.5825 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.49
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6