methyl 6-{[(butan-2-yl)(cyclopentyl)amino]methyl}pyridine-2-carboxylate

• ChemBase编号: 646430
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: n1c(C(=O)OC)cccc1CN(C1CCCC1)C(CC)C
• Canonical SMILES: CCC(N(C1CCCC1)Cc1cccc(n1)C(=O)OC)C
• InChI: InChI=1S/C17H26N2O2/c1-4-13(2)19(15-9-5-6-10-15)12-14-8-7-11-16(18-14)17(20)21-3/h7-8,11,13,15H,4-6,9-10,12H2,1-3H3
• InChIKey: PCALNGDGLZYLQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(butan-2-yl)(cyclopentyl)amino]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[cyclopentyl(sec-butyl)amino]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[sec-butyl(cyclopentyl)amino]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4308504
• LogD (pH = 7.4): 2.0363119
• Log P: 3.6183765
• 摩尔折射率: 83.6795 cm^3
• 极化性: 33.06693 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.91
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7