2-chloro-N-{[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 479878
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: C(=O)(NCC1=CCCN(C1)CCOCC)c1cc(ncc1)Cl
• Canonical SMILES: CCOCCN1CCC=C(C1)CNC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C16H22ClN3O2/c1-2-22-9-8-20-7-3-4-13(12-20)11-19-16(21)14-5-6-18-15(17)10-14/h4-6,10H,2-3,7-9,11-12H2,1H3,(H,19,21)
• InChIKey: CGTYJRCVRYUBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-{[1-(2-ethoxyethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}pyridine-4-carboxamide
• 别名: 2-chloro-N-{[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.813617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3705146
• LogD (pH = 7.4): 0.40356526
• Log P: 1.2796327
• 摩尔折射率: 90.4225 cm^3
• 极化性: 33.87558 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.86
• LOG S: -3.15
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7