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

• ChemBase编号: 733948
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: C(=O)(N1CCN(CC1)c1ccccc1)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H31N3O4/c1-19(29)26-12-10-22(11-13-26)32-23-9-8-20(18-24(23)31-2)25(30)28-16-14-27(15-17-28)21-6-4-3-5-7-21/h3-9,18,22H,10-17H2,1-2H3
• InChIKey: NPBCOJQQNNOXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-methoxy-4-(4-phenylpiperazine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-methoxy-4-(4-phenylpiperazine-1-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9442046
• LogD (pH = 7.4): 1.94779
• Log P: 1.9478359
• 摩尔折射率: 124.1271 cm^3
• 极化性: 47.105145 Å^3
• 极化表面积: 62.32 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: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -3.71
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4