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

• ChemBase编号: 337315
• 分子式: C29H29N5O3S
• 平均质量: 527.63726
• 单一同位素质量: 527.19911081
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2sccc2)C)CC1)Cc1nc2c(n1C)cccc2
• Canonical SMILES: O=C(N(Cc1cccs1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C29H29N5O3S/c1-31(17-20-7-6-16-38-20)27(35)19-12-14-33(15-13-19)24-11-5-8-21-26(24)29(37)34(28(21)36)18-25-30-22-9-3-4-10-23(22)32(25)2/h3-11,16,19H,12-15,17-18H2,1-2H3
• InChIKey: SSJQOOWPZAWJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-methyl-1-{2-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1,3-dioxoisoindol-4-yl}-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-methyl-1-{2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(2-thienylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5924382
• LogD (pH = 7.4): 3.6823053
• Log P: 3.6835914
• 摩尔折射率: 147.8869 cm^3
• 极化性: 56.237835 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -6.24
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6