2-methoxy-3-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 642470
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(N1CC(CCc2ccc(cc2)OC)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cccnc1OC
• InChI: InChI=1S/C21H26N2O3/c1-25-18-11-9-16(10-12-18)7-8-17-5-4-14-23(15-17)21(24)19-6-3-13-22-20(19)26-2/h3,6,9-13,17H,4-5,7-8,14-15H2,1-2H3
• InChIKey: XMTFUHHLISLXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methoxy-3-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 2-methoxy-3-({3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.570897
• LogD (pH = 7.4): 3.5709603
• Log P: 3.570961
• 摩尔折射率: 101.9234 cm^3
• 极化性: 38.983086 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.86
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4