3-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 368229
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)c2cnccc2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C20H24N2O2/c1-24-19-8-2-5-16(13-19)9-10-17-6-4-12-22(15-17)20(23)18-7-3-11-21-14-18/h2-3,5,7-8,11,13-14,17H,4,6,9-10,12,15H2,1H3
• InChIKey: CQTXYGYNZODAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 3-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1292298
• LogD (pH = 7.4): 3.1341121
• Log P: 3.1341748
• 摩尔折射率: 95.1467 cm^3
• 极化性: 36.460712 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.81
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4