(3S)-4-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 364087
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: N1(C(=O)c2cc(OC3CCN(C(=O)C4CC4)CC3)ccc2)[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H31N3O4/c1-3-24-13-14-26(16(2)21(24)27)23(29)18-5-4-6-20(15-18)30-19-9-11-25(12-10-19)22(28)17-7-8-17/h4-6,15-17,19H,3,7-14H2,1-2H3/t16-/m0/s1
• InChIKey: XPFMQQMNJAAZKP-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-4-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-1-ethyl-3-methylpiperazin-2-one
• 别名: (3S*)-4-(3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-1-ethyl-3-methyl-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): 1.0195035
• LogD (pH = 7.4): 1.0195037
• Log P: 1.0195037
• 摩尔折射率: 113.4882 cm^3
• 极化性: 43.560596 Å^3
• 极化表面积: 70.16 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: 1.56
• LOG S: -2.6
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4