6-(methoxymethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 401109
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c(C(=O)NCCN2CC(c3ccccc3)CCC2)cccc1COC
• Canonical SMILES: COCc1cccc(n1)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-26-16-19-10-5-11-20(23-19)21(25)22-12-14-24-13-6-9-18(15-24)17-7-3-2-4-8-17/h2-5,7-8,10-11,18H,6,9,12-16H2,1H3,(H,22,25)
• InChIKey: DHZXYUDRXGTDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 6-(methoxymethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-2-carboxamide
• 别名: 6-(methoxymethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.456252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.058996372
• LogD (pH = 7.4): 1.7146263
• Log P: 2.5407763
• 摩尔折射率: 103.2768 cm^3
• 极化性: 39.844955 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.37
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7