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

• ChemBase编号: 564733
• 分子式: C23H33N3OS
• 平均质量: 399.59262
• 单一同位素质量: 399.23443369
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2sc(nc2)C)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cnc(s1)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H33N3OS/c1-18-24-14-23(28-18)17-25(10-11-27-2)15-19-6-5-9-26(16-19)22-12-20-7-3-4-8-21(20)13-22/h3-4,7-8,14,19,22H,5-6,9-13,15-17H2,1-2H3
• InChIKey: IDYHSCZQUCNEGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(2-methyl-1,3-thiazol-5-yl)methyl]amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(2-methyl-1,3-thiazol-5-yl)methyl]amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5020442
• LogD (pH = 7.4): 0.7167437
• Log P: 3.4237175
• 摩尔折射率: 117.5951 cm^3
• 极化性: 45.530346 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.2
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7