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

• ChemBase编号: 434925
• 分子式: C30H30ClN5O3
• 平均质量: 544.0439
• 单一同位素质量: 543.20371753
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(Cl)cccc3)CC2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1Cl)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C30H30ClN5O3/c31-24-5-1-2-6-25(24)34-16-18-35(19-17-34)28(37)22-10-14-33(15-11-22)26-7-3-4-23-27(26)30(39)36(29(23)38)20-21-8-12-32-13-9-21/h1-9,12-13,22H,10-11,14-20H2
• InChIKey: KNSVCNIADWASHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[4-(2-chlorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(4-pyridinylmethyl)-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): 3.47818
• LogD (pH = 7.4): 3.58613
• Log P: 3.5877483
• 摩尔折射率: 152.4467 cm^3
• 极化性: 56.594437 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: 2.88
• LOG S: -6.6
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5