N-(cyclopropylmethyl)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-propylpiperidine-3-carboxamide

• ChemBase编号: 444968
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC2CC2)CCC)CCC1)Cc1ccncc1
• Canonical SMILES: CCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1)CC1CC1
• InChI: InChI=1S/C27H32N4O3/c1-2-14-30(16-19-8-9-19)25(32)21-5-4-15-29(18-21)23-7-3-6-22-24(23)27(34)31(26(22)33)17-20-10-12-28-13-11-20/h3,6-7,10-13,19,21H,2,4-5,8-9,14-18H2,1H3
• InChIKey: AWZWAWUBQNNESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-propylpiperidine-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-propylpiperidine-3-carboxamide
• 别名: N-(cyclopropylmethyl)-1-[1,3-dioxo-2-(4-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-propyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9517944
• LogD (pH = 7.4): 3.0596616
• Log P: 3.0612788
• 摩尔折射率: 132.1539 cm^3
• 极化性: 49.499645 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.35
• LOG S: -5.16
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6