5-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]-2-methylpyridine

• ChemBase编号: 665435
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C20H22N2O3/c1-14-8-9-16(12-21-14)20(24)22-10-4-6-17(13-22)19(23)15-5-3-7-18(11-15)25-2/h3,5,7-9,11-12,17H,4,6,10,13H2,1-2H3
• InChIKey: JRVUWKZCICWXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]-2-methylpyridine
• IUPAC传统名: 5-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]-2-methylpyridine
• 别名: (3-methoxyphenyl){1-[(6-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.245085
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9818212
• LogD (pH = 7.4): 2.0101476
• Log P: 2.010522
• 摩尔折射率: 95.8726 cm^3
• 极化性: 36.514076 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.5
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3