(3S)-1,3-dimethyl-4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperazin-2-one

• ChemBase编号: 721988
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN([C@H]1C)C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H30N4O3/c1-18-23(29)26(2)15-16-28(18)24(30)19-6-8-21(9-7-19)31-22-10-13-27(14-11-22)17-20-5-3-4-12-25-20/h3-9,12,18,22H,10-11,13-17H2,1-2H3/t18-/m0/s1
• InChIKey: XZLKMVANHJVUMG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1,3-dimethyl-4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperazin-2-one
• IUPAC传统名: (3S)-1,3-dimethyl-4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperazin-2-one
• 别名: (3S)-1,3-dimethyl-4-(4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.664236
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4170651
• LogD (pH = 7.4): 1.0474474
• Log P: 1.2442778
• 摩尔折射率: 119.0027 cm^3
• 极化性: 45.907307 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.17
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5