1-(2-{1-[(2,6-dichloro-3-hydroxyphenyl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 732315
• 分子式: C18H24Cl2N2O2
• 平均质量: 371.30136
• 单一同位素质量: 370.12148338
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C18H24Cl2N2O2/c19-15-3-4-16(23)18(20)14(15)12-21-9-5-13(6-10-21)7-11-22-8-1-2-17(22)24/h3-4,13,23H,1-2,5-12H2
• InChIKey: QAVJBXVUAOPRTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(2,6-dichloro-3-hydroxyphenyl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(2,6-dichloro-3-hydroxyphenyl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-{2-[1-(2,6-dichloro-3-hydroxybenzyl)-4-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 7.559917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.606247
• LogD (pH = 7.4): 2.6627586
• Log P: 2.6629992
• 摩尔折射率: 98.3048 cm^3
• 极化性: 38.092598 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.78
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5