4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-[(3-methoxyphenyl)methyl]morpholine

• ChemBase编号: 823719
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(OC)ccc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C22H26N2O4/c1-26-17-7-3-5-15(11-17)12-18-14-24(9-10-28-18)22(25)19-13-16-6-4-8-20(16)23-21(19)27-2/h3,5,7,11,13,18H,4,6,8-10,12,14H2,1-2H3
• InChIKey: HJRVWSCWZMWCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-[(3-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-[(3-methoxyphenyl)methyl]morpholine
• 别名: 2-methoxy-3-{[2-(3-methoxybenzyl)-4-morpholinyl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0681527
• LogD (pH = 7.4): 3.0686765
• Log P: 3.0686831
• 摩尔折射率: 106.5825 cm^3
• 极化性: 40.7209 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.42
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5