2-(2,4-dichlorophenoxy)-1-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 625944
• 分子式: C18H24Cl2N2O3
• 平均质量: 387.30076
• 单一同位素质量: 386.116398
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C18H24Cl2N2O3/c19-14-3-4-16(15(20)11-14)25-12-17(23)22-9-5-18(24,6-10-22)13-21-7-1-2-8-21/h3-4,11,24H,1-2,5-10,12-13H2
• InChIKey: XZVBIYUMAXAMJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-1-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-1-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-[(2,4-dichlorophenoxy)acetyl]-4-(1-pyrrolidinylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.326167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6229632
• LogD (pH = 7.4): -0.52120185
• Log P: 1.8083271
• 摩尔折射率: 99.005 cm^3
• 极化性: 38.81291 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: 2.92
• LOG S: -4.52
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5