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

• ChemBase编号: 616010
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(CC2)c2ccccc2)CCC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CC1)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C28H31N3O3/c32-26(29-16-13-20(14-17-29)19-6-2-1-3-7-19)21-8-5-15-30(18-21)24-10-4-9-23-25(24)28(34)31(27(23)33)22-11-12-22/h1-4,6-7,9-10,20-22H,5,8,11-18H2
• InChIKey: YQKISHYJVRWNPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6312852
• LogD (pH = 7.4): 3.6313238
• Log P: 3.6313243
• 摩尔折射率: 132.4804 cm^3
• 极化性: 49.666527 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.59
• LOG S: -6.02
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4