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

• ChemBase编号: 418457
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)COc2cc(ccc2)C)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H28N2O3/c1-16-6-4-7-17(12-16)24-13-18(22)21-11-5-8-19(23,15-21)14-20-9-2-3-10-20/h4,6-7,12,23H,2-3,5,8-11,13-15H2,1H3
• InChIKey: LAAYBPHXPYMCMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.02084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7635192
• LogD (pH = 7.4): -0.35316515
• Log P: 1.571062
• 摩尔折射率: 94.2158 cm^3
• 极化性: 36.765385 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.38
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5