1-(1-{2-[(4-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carbonyl)-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 357873
• 分子式: C31H37ClN4O4
• 平均质量: 565.10288
• 单一同位素质量: 564.25033336
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(C(=O)N(CC)CC)CCC2)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C31H37ClN4O4/c1-3-33(4-2)29(38)23-7-6-16-35(20-23)28(37)22-14-17-34(18-15-22)26-9-5-8-25-27(26)31(40)36(30(25)39)19-21-10-12-24(32)13-11-21/h5,8-13,22-23H,3-4,6-7,14-20H2,1-2H3
• InChIKey: OIQMYCWEVMNBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-[(4-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carbonyl)-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-(1-{2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-4-carbonyl)-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-({1-[2-(4-chlorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-4-piperidinyl}carbonyl)-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6501026
• LogD (pH = 7.4): 3.650223
• Log P: 3.6502244
• 摩尔折射率: 157.3957 cm^3
• 极化性: 59.021645 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.84
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 5