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

• ChemBase编号: 468119
• 分子式: C31H32N4O3
• 平均质量: 508.61078
• 单一同位素质量: 508.2474409
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(CC2)c2ccccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccccc1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C31H32N4O3/c36-29(34-18-11-24(12-19-34)23-7-2-1-3-8-23)25-13-16-33(17-14-25)27-10-4-9-26-28(27)31(38)35(30(26)37)21-22-6-5-15-32-20-22/h1-10,15,20,24-25H,11-14,16-19,21H2
• InChIKey: BBAHMJVPILMUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(4-phenyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-(3-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4447749
• LogD (pH = 7.4): 3.5156498
• Log P: 3.516653
• 摩尔折射率: 147.8789 cm^3
• 极化性: 55.402626 Å^3
• 极化表面积: 73.82 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: 3.52
• LOG S: -6.2
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5