1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-phenoxyethan-1-one

• ChemBase编号: 764076
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(=O)COc2ccccc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)COc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c1-20-8-5-6-12-23(20)26-16-14-25(15-17-26)21-9-7-13-27(18-21)24(28)19-29-22-10-3-2-4-11-22/h2-6,8,10-12,21H,7,9,13-19H2,1H3
• InChIKey: RIWJKPXXJGCEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-phenoxyethan-1-one
• IUPAC传统名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-phenoxyethanone
• 别名: 1-(2-methylphenyl)-4-[1-(phenoxyacetyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.572258
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5791452
• LogD (pH = 7.4): 3.2549348
• Log P: 3.6698377
• 摩尔折射率: 117.0415 cm^3
• 极化性: 45.04737 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: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.55
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5