4-{2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorobenzoyl}-3,3-dimethylpiperazin-2-one

• ChemBase编号: 419204
• 分子式: C20H26ClN3O4
• 平均质量: 407.89114
• 单一同位素质量: 407.16118401
• SMILES: N1(C(=O)c2c(OC3CCN(C(=O)C)CC3)ccc(c2)Cl)C(C(=O)NCC1)(C)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCNC(=O)C1(C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26ClN3O4/c1-13(25)23-9-6-15(7-10-23)28-17-5-4-14(21)12-16(17)18(26)24-11-8-22-19(27)20(24,2)3/h4-5,12,15H,6-11H2,1-3H3,(H,22,27)
• InChIKey: VVKOGIJKIWOPAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorobenzoyl}-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-{2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorobenzoyl}-3,3-dimethylpiperazin-2-one
• 别名: 4-{2-[(1-acetyl-4-piperidinyl)oxy]-5-chlorobenzoyl}-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.990231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69603395
• LogD (pH = 7.4): 0.69603306
• Log P: 0.6960341
• 摩尔折射率: 105.9618 cm^3
• 极化性: 40.686592 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.17
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3