1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 458298
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: c1(ncc(s1)CN(C1CN(C2Cc3c(C2)cccc3)CCC1)C)N1CCOCC1
• Canonical SMILES: CN(C1CCCN(C1)C1Cc2c(C1)cccc2)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C23H32N4OS/c1-25(17-22-15-24-23(29-22)26-9-11-28-12-10-26)20-7-4-8-27(16-20)21-13-18-5-2-3-6-19(18)14-21/h2-3,5-6,15,20-21H,4,7-14,16-17H2,1H3
• InChIKey: RKDUHMLSVWGTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39952448
• LogD (pH = 7.4): 1.9744363
• Log P: 3.8766673
• 摩尔折射率: 120.1473 cm^3
• 极化性: 46.01144 Å^3
• 极化表面积: 31.84 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: 3.51
• LOG S: -3.02
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5