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

• ChemBase编号: 583424
• 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)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccccc1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C31H32N4O3/c36-29(34-19-12-23(13-20-34)22-7-2-1-3-8-22)24-14-17-33(18-15-24)27-11-6-10-26-28(27)31(38)35(30(26)37)21-25-9-4-5-16-32-25/h1-11,16,23-24H,12-15,17-21H2
• InChIKey: RJTYUUKBNSAFIS-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-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(4-phenyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-(2-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): 3.580892
• LogD (pH = 7.4): 3.5979035
• Log P: 3.598125
• 摩尔折射率: 147.3567 cm^3
• 极化性: 55.403465 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: -7.11
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5