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

• ChemBase编号: 338027
• 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)cccc2N1CCC(C(=O)N2C(CC)CCCC2)CC1)Cc1ncccc1
• Canonical SMILES: CCC1CCCCN1C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C27H32N4O3/c1-2-21-9-4-6-15-30(21)25(32)19-12-16-29(17-13-19)23-11-7-10-22-24(23)27(34)31(26(22)33)18-20-8-3-5-14-28-20/h3,5,7-8,10-11,14,19,21H,2,4,6,9,12-13,15-18H2,1H3
• InChIKey: DJDWBZBZGULIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(2-ethyl-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): 3.0991647
• LogD (pH = 7.4): 3.1161778
• Log P: 3.1163993
• 摩尔折射率: 131.6559 cm^3
• 极化性: 49.500763 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -5.92
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4