1-{1-[(3,4-dimethoxypyridin-2-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 771700
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-26-21-12-13-23-19(22(21)27-2)16-24-14-6-9-18(15-24)20(25)11-10-17-7-4-3-5-8-17/h3-5,7-8,12-13,18H,6,9-11,14-16H2,1-2H3
• InChIKey: PLJOTSAHQXLFKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,4-dimethoxypyridin-2-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[(3,4-dimethoxypyridin-2-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-{1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 18.95652
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3487604
• LogD (pH = 7.4): 3.2583358
• Log P: 3.3006516
• 摩尔折射率: 105.9499 cm^3
• 极化性: 41.502697 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.29
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8