N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}pyridine-3-carboxamide

• ChemBase编号: 769208
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1cnccc1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)c1cccnc1)C1CCCC1
• InChI: InChI=1S/C22H28N2O3/c1-16(2)27-21-13-17(10-11-20(21)26-3)15-24(19-8-4-5-9-19)22(25)18-7-6-12-23-14-18/h6-7,10-14,16,19H,4-5,8-9,15H2,1-3H3
• InChIKey: QTLARFFMXAZHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]pyridine-3-carboxamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5858796
• LogD (pH = 7.4): 3.5907192
• Log P: 3.5907812
• 摩尔折射率: 105.8925 cm^3
• 极化性: 40.892563 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.93
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5