2-methoxy-1-{4-[2-(4-phenylpiperazine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 748337
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: C(=O)(c1c(OC2CCN(C(=O)COC)CC2)cccc1)N1CCN(CC1)c1ccccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H31N3O4/c1-31-19-24(29)27-13-11-21(12-14-27)32-23-10-6-5-9-22(23)25(30)28-17-15-26(16-18-28)20-7-3-2-4-8-20/h2-10,21H,11-19H2,1H3
• InChIKey: FNHHVTFWHWSZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[2-(4-phenylpiperazine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[2-(4-phenylpiperazine-1-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-(2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-4-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9277544
• LogD (pH = 7.4): 1.9313397
• Log P: 1.9313856
• 摩尔折射率: 124.1173 cm^3
• 极化性: 47.12224 Å^3
• 极化表面积: 62.32 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -3.42
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5