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

• ChemBase编号: 775177
• 分子式: C29H36N4O4S
• 平均质量: 536.68554
• 单一同位素质量: 536.24572665
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CC(C(=O)N(CC)CC)CCC2)CCC1)Cc1sccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1)CC
• InChI: InChI=1S/C29H36N4O4S/c1-3-30(4-2)26(34)21-10-7-15-32(18-21)27(35)20-9-6-14-31(17-20)24-13-5-12-23-25(24)29(37)33(28(23)36)19-22-11-8-16-38-22/h5,8,11-13,16,20-21H,3-4,6-7,9-10,14-15,17-19H2,1-2H3
• InChIKey: VDTDSTGQCUXQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carbonyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]piperidine-3-carbonyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-({1-[1,3-dioxo-2-(2-thienylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-3-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): 3.1149294
• LogD (pH = 7.4): 3.114968
• Log P: 3.1149685
• 摩尔折射率: 149.3268 cm^3
• 极化性: 55.822624 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: 4.83
• LOG S: -4.95
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 5