4-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 517822
• 分子式: C31H34N4O3S
• 平均质量: 542.69166
• 单一同位素质量: 542.23516197
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(Cc3ccccc3)CC2)CCC1)C(c1nccs1)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H34N4O3S/c1-21(28-32-14-18-39-28)35-30(37)25-10-5-11-26(27(25)31(35)38)34-15-6-9-24(20-34)29(36)33-16-12-23(13-17-33)19-22-7-3-2-4-8-22/h2-5,7-8,10-11,14,18,21,23-24H,6,9,12-13,15-17,19-20H2,1H3
• InChIKey: LCTAXOJADPOFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-{3-[(4-benzyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-[1-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6353235
• LogD (pH = 7.4): 4.6355224
• Log P: 4.635525
• 摩尔折射率: 153.5121 cm^3
• 极化性: 57.69947 Å^3

Provided by Chembridge

• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 5.28
• LOG S: -6.6