4-{4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 630448
• 分子式: C32H35N5O3S
• 平均质量: 569.717
• 单一同位素质量: 569.24606101
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)CC1)Cc1nccs1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1
• InChI: InChI=1S/C32H35N5O3S/c38-30(35-17-11-25(12-18-35)36-16-8-22-4-1-2-5-24(22)20-36)23-9-14-34(15-10-23)27-7-3-6-26-29(27)32(40)37(31(26)39)21-28-33-13-19-41-28/h1-7,13,19,23,25H,8-12,14-18,20-21H2
• InChIKey: AZVOTYDVZFTIGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-1-piperidinyl)-2-(1,3-thiazol-2-ylmethyl)-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): -0.18197991
• LogD (pH = 7.4): 1.4400804
• Log P: 2.9862633
• 摩尔折射率: 161.1589 cm^3
• 极化性: 60.33775 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: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -5.22
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5