1-(4-{4-chloro-2-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 531722
• 分子式: C21H29ClN2O4
• 平均质量: 408.91896
• 单一同位素质量: 408.1815851
• SMILES: C(=O)(c1c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H29ClN2O4/c1-15(26)23-11-7-18(8-12-23)28-20-6-5-16(22)14-19(20)21(27)24-10-3-2-4-17(24)9-13-25/h5-6,14,17-18,25H,2-4,7-13H2,1H3
• InChIKey: IJMJEIZHZQGWHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-chloro-2-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-chloro-2-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: 2-(1-{2-[(1-acetyl-4-piperidinyl)oxy]-5-chlorobenzoyl}-2-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.923279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2513028
• LogD (pH = 7.4): 1.2513031
• Log P: 1.2513031
• 摩尔折射率: 108.89 cm^3
• 极化性: 41.90444 Å^3
• 极化表面积: 70.08 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: 1.16
• LOG S: -3.74
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5