2-methyl-6-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 758611
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(C1CN(Cc2nc(ccc2)C)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C22H28N2O2/c1-16(2)26-21-11-5-8-18(13-21)22(25)19-9-6-12-24(14-19)15-20-10-4-7-17(3)23-20/h4-5,7-8,10-11,13,16,19H,6,9,12,14-15H2,1-3H3
• InChIKey: UXZUQLSTYMLDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• 别名: (3-isopropoxyphenyl){1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.346262
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9396601
• LogD (pH = 7.4): 3.3444595
• Log P: 3.5087812
• 摩尔折射率: 104.1887 cm^3
• 极化性: 40.739483 Å^3
• 极化表面积: 42.43 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: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -3.75
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5