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

• ChemBase编号: 830147
• 分子式: C31H32ClN3O4S
• 平均质量: 578.12148
• 单一同位素质量: 577.1802052
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(CC2)(c2ccc(cc2)Cl)O)CCC1)C(c1sccc1)C
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1cccs1)C
• InChI: InChI=1S/C31H32ClN3O4S/c1-20(26-8-4-18-40-26)35-29(37)24-6-2-7-25(27(24)30(35)38)34-15-3-5-21(19-34)28(36)33-16-13-31(39,14-17-33)22-9-11-23(32)12-10-22/h2,4,6-12,18,20-21,39H,3,5,13-17,19H2,1H3
• InChIKey: IMLCGEHIHYOKQV-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-[1-(thiophen-2-yl)ethyl]-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-[1-(thiophen-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-(3-{[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]carbonyl}-1-piperidinyl)-2-[1-(2-thienyl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 13.963157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.518808
• LogD (pH = 7.4): 4.5188456
• Log P: 4.518846
• 摩尔折射率: 157.4362 cm^3
• 极化性: 59.32027 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.13
• LOG S: -8.17
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5