N-cyclopentyl-6-(methoxymethyl)-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide

• ChemBase编号: 455387
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(N(Cc1c(OC)cccc1)C1CCCC1)c1nc(COC)ccc1
• Canonical SMILES: COCc1cccc(n1)C(=O)N(C1CCCC1)Cc1ccccc1OC
• InChI: InChI=1S/C21H26N2O3/c1-25-15-17-9-7-12-19(22-17)21(24)23(18-10-4-5-11-18)14-16-8-3-6-13-20(16)26-2/h3,6-9,12-13,18H,4-5,10-11,14-15H2,1-2H3
• InChIKey: PXZCGGZHTPSBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-(methoxymethyl)-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-6-(methoxymethyl)-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide
• 别名: N-cyclopentyl-N-(2-methoxybenzyl)-6-(methoxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3181677
• LogD (pH = 7.4): 3.3181684
• Log P: 3.3181684
• 摩尔折射率: 100.9348 cm^3
• 极化性: 39.06673 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: 2.48
• LOG S: -3.9
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7