[(3S,5R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 767232
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C21H32N2O3/c1-22(8-9-26-2)12-16-10-17(15-24)14-23(13-16)21(25)20-7-6-18-4-3-5-19(18)11-20/h6-7,11,16-17,24H,3-5,8-10,12-15H2,1-2H3/t16-,17+/m1/s1
• InChIKey: YXIQIRPGVKJNHV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.42

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5595884
• LogD (pH = 7.4): -0.0721443
• Log P: 1.7307628
• 摩尔折射率: 105.3263 cm^3
• 极化性: 40.165627 Å^3
• 极化表面积: 53.01 Å^2