2-(2-{2-[2-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 592491
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)CC1=C(CCC1=O)c1ccccc1)C
• InChI: InChI=1S/C22H30N2O2/c1-23(2)15-13-18-10-6-7-14-24(18)22(26)16-20-19(11-12-21(20)25)17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3
• InChIKey: OCLGEKBZKIDINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[2-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-(2-{2-[2-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-3-phenylcyclopent-2-en-1-one
• 别名: 2-(2-{2-[2-(dimethylamino)ethyl]-1-piperidinyl}-2-oxoethyl)-3-phenyl-2-cyclopenten-1-one

理论计算性质

JChem

• Acid pKa: 17.1487
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22086677
• LogD (pH = 7.4): 1.5180118
• Log P: 2.706372
• 摩尔折射率: 106.0525 cm^3
• 极化性: 40.98263 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.55
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6