2-[1-(cyclopropylmethyl)-4-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 677992
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)c2cc(c(cc2)OCC=C)OCC)CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)c1ccc(c(c1)OCC)OCC=C
• InChI: InChI=1S/C22H32N2O4/c1-3-13-28-20-8-7-18(14-21(20)27-4-2)22(26)24-11-10-23(15-17-5-6-17)19(16-24)9-12-25/h3,7-8,14,17,19,25H,1,4-6,9-13,15-16H2,2H3
• InChIKey: KNLLCQCDBHSMIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclopropylmethyl)-4-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclopropylmethyl)-4-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]piperazin-2-yl]ethanol
• 别名: 2-[4-[4-(allyloxy)-3-ethoxybenzoyl]-1-(cyclopropylmethyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0880493
• LogD (pH = 7.4): 1.6196324
• Log P: 2.1012752
• 摩尔折射率: 110.5875 cm^3
• 极化性: 42.58589 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.64
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10