2-{4-[(3,4-dimethylpiperazin-1-yl)methyl]phenoxy}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 780034
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(CN(Cc2ccc(OCC(=O)N3CCCC3)cc2)CC1)C)C
• Canonical SMILES: CC1CN(CCN1C)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C19H29N3O2/c1-16-13-21(12-11-20(16)2)14-17-5-7-18(8-6-17)24-15-19(23)22-9-3-4-10-22/h5-8,16H,3-4,9-15H2,1-2H3
• InChIKey: REZVMHNWVCRYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,4-dimethylpiperazin-1-yl)methyl]phenoxy}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(3,4-dimethylpiperazin-1-yl)methyl]phenoxy}-1-(pyrrolidin-1-yl)ethanone
• 别名: 1,2-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4200109
• LogD (pH = 7.4): 0.30914444
• Log P: 1.5448562
• 摩尔折射率: 96.774 cm^3
• 极化性: 37.74575 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 0.71
• LOG S: -2.22
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5