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

• ChemBase编号: 373124
• 分子式: C31H38N4O4
• 平均质量: 530.65782
• 单一同位素质量: 530.28930572
• SMILES: C1(=O)c2c(C(=O)N1CCOC)cccc2N1CCC(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)CC1
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C31H38N4O4/c1-39-20-19-35-30(37)26-7-4-8-27(28(26)31(35)38)33-13-11-23(12-14-33)29(36)34-17-15-32(16-18-34)25-10-9-22-5-2-3-6-24(22)21-25/h2-8,23,25H,9-21H2,1H3
• InChIKey: IKEIHOIPQMYZPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-4-{4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2-methoxyethyl)-4-{4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(2-methoxyethyl)-4-(4-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]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): 0.8848742
• LogD (pH = 7.4): 2.5988944
• Log P: 3.0961657
• 摩尔折射率: 152.6796 cm^3
• 极化性: 57.262337 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.47
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5