4-methyl-3-{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 330212
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(C(=O)N1CCC(CC1)Oc1ccc(cc1)C)C1C(=O)NCCN1C
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O3/c1-14-3-5-15(6-4-14)25-16-7-10-22(11-8-16)18(23)13-17-19(24)20-9-12-21(17)2/h3-6,16-17H,7-13H2,1-2H3,(H,20,24)
• InChIKey: OTXNBKWNKGYWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-methyl-3-{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-methyl-3-{2-[4-(4-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.063621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35053465
• LogD (pH = 7.4): 0.5999605
• Log P: 0.64635575
• 摩尔折射率: 95.9929 cm^3
• 极化性: 37.360737 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4