1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-[1-(naphthalen-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 822539
• 分子式: C29H29N3O3
• 平均质量: 467.55886
• 单一同位素质量: 467.2208918
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC(c2c3c(ccc2)cccc3)C)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CC1)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C29H29N3O3/c1-18(22-9-4-7-19-6-2-3-8-23(19)22)30-27(33)20-14-16-31(17-15-20)25-11-5-10-24-26(25)29(35)32(28(24)34)21-12-13-21/h2-11,18,20-21H,12-17H2,1H3,(H,30,33)
• InChIKey: NQIIDRBSSHOJJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-[1-(naphthalen-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)-N-[1-(naphthalen-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-[1-(1-naphthyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1730175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.110955
• LogD (pH = 7.4): 4.111075
• Log P: 4.1110764
• 摩尔折射率: 136.4337 cm^3
• 极化性: 52.370514 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.55
• LOG S: -7.22
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5