2-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 601512
• 分子式: C33H33N3O5
• 平均质量: 551.63222
• 单一同位素质量: 551.24202117
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(CC2)c2ccccc2)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccccc1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H33N3O5/c37-31(35-17-11-24(12-18-35)23-5-2-1-3-6-23)25-13-15-34(16-14-25)27-8-4-7-26-30(27)33(39)36(32(26)38)20-22-9-10-28-29(19-22)41-21-40-28/h1-10,19,24-25H,11-18,20-21H2
• InChIKey: DUFIPHNDHHKIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(1,3-benzodioxol-5-ylmethyl)-4-{4-[(4-phenyl-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): 4.3574376
• LogD (pH = 7.4): 4.3575573
• Log P: 4.3575587
• 摩尔折射率: 155.8027 cm^3
• 极化性: 58.774387 Å^3
• 极化表面积: 79.39 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: 4.58
• LOG S: -6.38
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5