1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 561032
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCc2ncccc2)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C22H26N2O3/c1-16-14-19(27-2)9-10-20(16)22(26)17-6-5-13-24(15-17)21(25)11-8-18-7-3-4-12-23-18/h3-4,7,9-10,12,14,17H,5-6,8,11,13,15H2,1-2H3
• InChIKey: UVXSDZOVQDWBTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: (4-methoxy-2-methylphenyl){1-[3-(2-pyridinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.679876
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6450636
• LogD (pH = 7.4): 2.690608
• Log P: 2.6912231
• 摩尔折射率: 104.5509 cm^3
• 极化性: 40.409542 Å^3
• 极化表面积: 59.5 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: 2.64
• LOG S: -3.66
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5