1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 821515
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)COCC2OCCC2)CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)COCC1CCCO1
• InChI: InChI=1S/C18H25ClN2O3/c19-16-4-1-3-15(11-16)12-20-6-8-21(9-7-20)18(22)14-23-13-17-5-2-10-24-17/h1,3-4,11,17H,2,5-10,12-14H2
• InChIKey: FLUKSFYNNNBNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethoxy)ethanone
• 别名: 1-(3-chlorobenzyl)-4-[(tetrahydro-2-furanylmethoxy)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.795622
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1727027
• LogD (pH = 7.4): 1.8178027
• Log P: 1.8371687
• 摩尔折射率: 94.4349 cm^3
• 极化性: 36.969574 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 1.77
• LOG S: -3.28
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6