6-(methoxymethyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyridine-2-carboxamide

• ChemBase编号: 519216
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: n1c(C(=O)NCC2(N3CCOCC3)CCCCCC2)cccc1COC
• Canonical SMILES: COCc1cccc(n1)C(=O)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H31N3O3/c1-25-15-17-7-6-8-18(22-17)19(24)21-16-20(9-4-2-3-5-10-20)23-11-13-26-14-12-23/h6-8H,2-5,9-16H2,1H3,(H,21,24)
• InChIKey: SXJVGJUOUULIAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 6-(methoxymethyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyridine-2-carboxamide
• 别名: 6-(methoxymethyl)-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.448364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31737807
• LogD (pH = 7.4): 1.8752509
• Log P: 2.1407406
• 摩尔折射率: 101.1475 cm^3
• 极化性: 39.50409 Å^3
• 极化表面积: 63.69 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: 1.34
• LOG S: -2.98
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6