2-methoxy-3-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 417729
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C22H26N2O4/c1-15(2)28-18-9-4-7-16(13-18)20(25)17-8-6-12-24(14-17)22(26)19-10-5-11-23-21(19)27-3/h4-5,7,9-11,13,15,17H,6,8,12,14H2,1-3H3
• InChIKey: FBXZAVBVCJVOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-[3-(3-isopropoxybenzoyl)piperidine-1-carbonyl]-2-methoxypyridine
• 别名: (3-isopropoxyphenyl){1-[(2-methoxy-3-pyridinyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.24247
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.089257
• LogD (pH = 7.4): 3.0893202
• Log P: 3.089321
• 摩尔折射率: 107.2252 cm^3
• 极化性: 40.96178 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.58
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4