4-{3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidin-1-yl}-2-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 430497
• 分子式: C33H34ClN3O5
• 平均质量: 588.09316
• 单一同位素质量: 587.21869888
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(CC2)(c2ccc(cc2)Cl)O)CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C33H34ClN3O5/c1-42-26-13-7-22(8-14-26)20-37-31(39)27-5-2-6-28(29(27)32(37)40)36-17-3-4-23(21-36)30(38)35-18-15-33(41,16-19-35)24-9-11-25(34)12-10-24/h2,5-14,23,41H,3-4,15-21H2,1H3
• InChIKey: KQDOFXPVTTYWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidin-1-yl}-2-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidin-1-yl}-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 4-(3-{[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]carbonyl}-1-piperidinyl)-2-(4-methoxybenzyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 13.963157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0316796
• LogD (pH = 7.4): 4.031718
• Log P: 4.0317187
• 摩尔折射率: 162.5907 cm^3
• 极化性: 61.324257 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.09
• LOG S: -7.75
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5