2-cyclopropyl-4-{4-[4-(hydroxydiphenylmethyl)piperidine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 407096
• 分子式: C35H37N3O4
• 平均质量: 563.68598
• 单一同位素质量: 563.27840668
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(C(c3ccccc3)(c3ccccc3)O)CC2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C35H37N3O4/c39-32(37-22-18-27(19-23-37)35(42,25-8-3-1-4-9-25)26-10-5-2-6-11-26)24-16-20-36(21-17-24)30-13-7-12-29-31(30)34(41)38(33(29)40)28-14-15-28/h1-13,24,27-28,42H,14-23H2
• InChIKey: FPPZVLDSQSHKIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.219019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2765284
• LogD (pH = 7.4): 4.276648
• Log P: 4.2766504
• 摩尔折射率: 163.3771 cm^3
• 极化性: 61.70952 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -7.8
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6