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

• ChemBase编号: 368647
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: N1(C(=O)c2cc(OC3CCN(Cc4ccncc4)CC3)ccc2)[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN([C@H]1C)C(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H30N4O3/c1-18-23(29)26(2)14-15-28(18)24(30)20-4-3-5-22(16-20)31-21-8-12-27(13-9-21)17-19-6-10-25-11-7-19/h3-7,10-11,16,18,21H,8-9,12-15,17H2,1-2H3/t18-/m0/s1
• InChIKey: QDKBEHOEJBPGFP-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1,3-dimethyl-4-(3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperazin-2-one
• IUPAC传统名: (3S)-1,3-dimethyl-4-(3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperazin-2-one
• 别名: (3S)-1,3-dimethyl-4-(3-{[1-(4-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): -1.2929896
• LogD (pH = 7.4): 0.47115102
• Log P: 1.1628059
• 摩尔折射率: 119.5249 cm^3
• 极化性: 45.906822 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: -1.73
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5