4-{4-[4-(pyridin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 612519
• 分子式: C28H29N5O3S
• 平均质量: 515.62656
• 单一同位素质量: 515.19911081
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3ncccc3)CC2)CC1)Cc1sccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C28H29N5O3S/c34-26(32-16-14-31(15-17-32)24-8-1-2-11-29-24)20-9-12-30(13-10-20)23-7-3-6-22-25(23)28(36)33(27(22)35)19-21-5-4-18-37-21/h1-8,11,18,20H,9-10,12-17,19H2
• InChIKey: VPYFSJRFGDONLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6238835
• LogD (pH = 7.4): 3.4491048
• Log P: 3.4910426
• 摩尔折射率: 144.8453 cm^3
• 极化性: 53.389797 Å^3
• 极化表面积: 77.06 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: 0
• Log P: 2.85
• LOG S: -6.09
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5