2-(3,3-diphenylpiperidine-1-carbonyl)-6-(methoxymethyl)pyridine

• ChemBase编号: 427597
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: N1(C(=O)c2nc(COC)ccc2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H26N2O2/c1-29-18-22-14-8-15-23(26-22)24(28)27-17-9-16-25(19-27,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-15H,9,16-19H2,1H3
• InChIKey: QZMLXHGOKULUAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-diphenylpiperidine-1-carbonyl)-6-(methoxymethyl)pyridine
• IUPAC传统名: 2-(3,3-diphenylpiperidine-1-carbonyl)-6-(methoxymethyl)pyridine
• 别名: 2-[(3,3-diphenylpiperidin-1-yl)carbonyl]-6-(methoxymethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2576118
• LogD (pH = 7.4): 4.2576127
• Log P: 4.2576127
• 摩尔折射率: 125.1419 cm^3
• 极化性: 44.318485 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: 3.33
• LOG S: -5.53
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5