5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-2-methylpyridine

• ChemBase编号: 531754
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C21H26N2O2/c1-16-8-11-19(14-22-16)21(24)23-12-4-6-18(15-23)10-9-17-5-3-7-20(13-17)25-2/h3,5,7-8,11,13-14,18H,4,6,9-10,12,15H2,1-2H3
• InChIKey: QRLMGPMLCOCQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-2-methylpyridine
• IUPAC传统名: 5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-2-methylpyridine
• 别名: 5-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-2-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2368364
• LogD (pH = 7.4): 3.2651706
• Log P: 3.265545
• 摩尔折射率: 99.7382 cm^3
• 极化性: 38.226482 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: 3.58
• LOG S: -4.84
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4