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

• ChemBase编号: 624740
• 分子式: C33H36N4O4
• 平均质量: 552.66334
• 单一同位素质量: 552.27365565
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2C(c3cnccc3)CCCC2)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C33H36N4O4/c1-41-26-11-4-8-23(20-26)15-19-37-32(39)27-12-5-14-29(30(27)33(37)40)35-17-7-10-25(22-35)31(38)36-18-3-2-13-28(36)24-9-6-16-34-21-24/h4-6,8-9,11-12,14,16,20-21,25,28H,2-3,7,10,13,15,17-19,22H2,1H3
• InChIKey: ONAKLUDZSJHBFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)ethyl]-4-{3-[2-(pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3-methoxyphenyl)ethyl]-4-{3-[2-(pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(3-methoxyphenyl)ethyl]-4-(3-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-1-piperidinyl)-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): 4.098331
• LogD (pH = 7.4): 4.166014
• Log P: 4.1669674
• 摩尔折射率: 158.5823 cm^3
• 极化性: 59.764786 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.0
• LOG S: -7.13
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6