2-methoxy-5-{[3-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 679945
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(Cc2cnc(cc2)OC)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)Cc1ccc(nc1)OC
• InChI: InChI=1S/C20H26N2O3/c1-23-18-6-8-19(9-7-18)25-15-17-4-3-11-22(14-17)13-16-5-10-20(24-2)21-12-16/h5-10,12,17H,3-4,11,13-15H2,1-2H3
• InChIKey: SXJPSGYWLALQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[3-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-methoxy-5-{[3-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}pyridine
• 别名: 2-methoxy-5-({3-[(4-methoxyphenoxy)methyl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.60377336
• LogD (pH = 7.4): 2.3736217
• Log P: 3.1304538
• 摩尔折射率: 98.3871 cm^3
• 极化性: 38.42424 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.55
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7