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

• ChemBase编号: 328918
• 分子式: C19H25N3S
• 平均质量: 327.4869
• 单一同位素质量: 327.17691882
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NCc2sc(nc2)C)CCC1
• Canonical SMILES: Cc1ncc(s1)CNC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3S/c1-14-20-11-19(23-14)12-21-17-7-4-8-22(13-17)18-9-15-5-2-3-6-16(15)10-18/h2-3,5-6,11,17-18,21H,4,7-10,12-13H2,1H3
• InChIKey: OTXWYOHOYGJBGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1048488
• LogD (pH = 7.4): 1.566107
• Log P: 3.0428905
• 摩尔折射率: 96.3169 cm^3
• 极化性: 37.475025 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.58
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4