4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 348162
• 分子式: C29H30N4O3S
• 平均质量: 514.6385
• 单一同位素质量: 514.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(CC2)c2ccccc2)CCC1)Cc1cscc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C29H30N4O3S/c34-27(31-15-13-30(14-16-31)23-7-2-1-3-8-23)22-6-5-12-32(19-22)25-10-4-9-24-26(25)29(36)33(28(24)35)18-21-11-17-37-20-21/h1-4,7-11,17,20,22H,5-6,12-16,18-19H2
• InChIKey: YUFRHRNPWGKZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-{3-[(4-phenyl-1-piperazinyl)carbonyl]-1-piperidinyl}-2-(3-thienylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1340404
• LogD (pH = 7.4): 4.1376786
• Log P: 4.1377254
• 摩尔折射率: 146.7506 cm^3
• 极化性: 54.267174 Å^3
• 极化表面积: 64.17 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: 3
• 质子供体: 0
• Log P: 4.48
• LOG S: -6.23
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5