3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 593799
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC1Cc2c(C1)cccc2)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O3/c1-28-21-9-4-6-17(12-21)15-25-11-5-10-23(27,22(25)26)16-24-20-13-18-7-2-3-8-19(18)14-20/h2-4,6-9,12,20,24,27H,5,10-11,13-16H2,1H3
• InChIKey: HMWLNWYCUIPZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-hydroxy-1-(3-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.45297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47451884
• LogD (pH = 7.4): 0.91538984
• Log P: 2.6087158
• 摩尔折射率: 109.3601 cm^3
• 极化性: 42.59334 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.91
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5