2-(benzyloxy)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 379467
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)COCc2ccccc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)COCc1ccccc1
• InChI: InChI=1S/C19H28N2O3/c22-18(14-24-13-17-7-2-1-3-8-17)21-12-6-9-19(23,16-21)15-20-10-4-5-11-20/h1-3,7-8,23H,4-6,9-16H2
• InChIKey: SZKXSPDVKBVSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-[(benzyloxy)acetyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.022097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2434926
• LogD (pH = 7.4): -0.8331385
• Log P: 1.0910887
• 摩尔折射率: 94.2785 cm^3
• 极化性: 36.853073 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.29
• LOG S: -3.58
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6