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

• ChemBase编号: 678101
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C(=O)c2c(OC3CCN(Cc4ncccc4)CC3)cccc2)[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)c1ccccc1OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H32N4O3/c1-3-28-16-17-29(19(2)24(28)30)25(31)22-9-4-5-10-23(22)32-21-11-14-27(15-12-21)18-20-8-6-7-13-26-20/h4-10,13,19,21H,3,11-12,14-18H2,1-2H3/t19-/m0/s1
• InChIKey: BVXZLILZBBKJQO-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.631487
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0068164575
• LogD (pH = 7.4): 1.4236486
• Log P: 1.6010858
• 摩尔折射率: 123.7513 cm^3
• 极化性: 47.75019 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.46
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5