(3S)-1-ethyl-3-methyl-4-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperazin-2-one

• ChemBase编号: 578010
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)c2ccc(OC3CCN(CC3)CCc3ccccc3)cc2)[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C27H35N3O3/c1-3-29-19-20-30(21(2)26(29)31)27(32)23-9-11-24(12-10-23)33-25-14-17-28(18-15-25)16-13-22-7-5-4-6-8-22/h4-12,21,25H,3,13-20H2,1-2H3/t21-/m0/s1
• InChIKey: OSZYUSCDYXREAV-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-ethyl-3-methyl-4-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperazin-2-one
• IUPAC传统名: (3S)-1-ethyl-3-methyl-4-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperazin-2-one
• 别名: (3S)-1-ethyl-3-methyl-4-(4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.63155
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08746773
• LogD (pH = 7.4): 1.5725873
• Log P: 3.0259476
• 摩尔折射率: 131.1854 cm^3
• 极化性: 50.412285 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -3.82
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6