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

• ChemBase编号: 627970
• 分子式: C32H40N4O5
• 平均质量: 560.6838
• 单一同位素质量: 560.2998704
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3cc(OC)ccc3)CC2)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C32H40N4O5/c1-32(2)20-24(12-18-41-32)36-30(38)26-10-5-11-27(28(26)31(36)39)35-13-6-7-22(21-35)29(37)34-16-14-33(15-17-34)23-8-4-9-25(19-23)40-3/h4-5,8-11,19,22,24H,6-7,12-18,20-21H2,1-3H3
• InChIKey: PLZCXDSXQGWNKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyloxan-4-yl)-4-{3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2,2-dimethyloxan-4-yl)-4-{3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(3-{[4-(3-methoxyphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.133103
• LogD (pH = 7.4): 3.1334722
• Log P: 3.133477
• 摩尔折射率: 159.0279 cm^3
• 极化性: 59.56476 Å^3
• 极化表面积: 82.63 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: 3.67
• LOG S: -7.0
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 4