1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 532833
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)CCc2ncccc2)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1ccccn1)CCOc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c25-18-22(13-16-27-20-8-2-1-3-9-20)12-6-15-24(17-22)21(26)11-10-19-7-4-5-14-23-19/h1-5,7-9,14,25H,6,10-13,15-18H2
• InChIKey: XGEFIRZOULJCHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: {3-(2-phenoxyethyl)-1-[3-(2-pyridinyl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9606664
• LogD (pH = 7.4): 2.006211
• Log P: 2.0068262
• 摩尔折射率: 104.5775 cm^3
• 极化性: 41.05563 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -4.04
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8