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

• ChemBase编号: 363247
• 分子式: C28H30N4O3S
• 平均质量: 502.6278
• 单一同位素质量: 502.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2C(C)CCCC2)CCC1)Cc1nc2c(s1)cccc2
• Canonical SMILES: CC1CCCCN1C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C28H30N4O3S/c1-18-8-4-5-15-31(18)26(33)19-9-7-14-30(16-19)22-12-6-10-20-25(22)28(35)32(27(20)34)17-24-29-21-11-2-3-13-23(21)36-24/h2-3,6,10-13,18-19H,4-5,7-9,14-17H2,1H3
• InChIKey: IANFOUSNWYQPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(1,3-benzothiazol-2-ylmethyl)-4-{3-[(2-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-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): 4.0992885
• LogD (pH = 7.4): 4.099376
• Log P: 4.099377
• 摩尔折射率: 140.0547 cm^3
• 极化性: 53.851242 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.15
• LOG S: -6.37
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4