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

• ChemBase编号: 645466
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)CCN2OCCC2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CCN1CCCO1
• InChI: InChI=1S/C22H34N4O2/c1-19-6-2-3-8-21(19)24-15-13-23(14-16-24)20-7-4-10-25(18-20)22(27)9-12-26-11-5-17-28-26/h2-3,6,8,20H,4-5,7,9-18H2,1H3
• InChIKey: SMKCMZMUVYBCTD-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}-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 1-{1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41378826
• LogD (pH = 7.4): 1.2961507
• Log P: 1.782945
• 摩尔折射率: 113.0564 cm^3
• 极化性: 43.624386 Å^3
• 极化表面积: 39.26 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: 2.22
• LOG S: -1.45
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5