(1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-indene-2-carbonyl}piperidin-4-yl)methanol

• ChemBase编号: 790872
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N2CCC(CC2)CO)Cc2c(C1)cccc2
• Canonical SMILES: OCC1CCN(CC1)C(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H32N2O3/c1-16-13-24(14-17(2)27-16)22(11-19-5-3-4-6-20(19)12-22)21(26)23-9-7-18(15-25)8-10-23/h3-6,16-18,25H,7-15H2,1-2H3/t16-,17+
• InChIKey: UBZJIIAZXLJUKH-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-indene-2-carbonyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-dihydroindene-2-carbonyl}piperidin-4-yl)methanol
• 别名: [1-({2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2,3-dihydro-1H-inden-2-yl}carbonyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5430899
• LogD (pH = 7.4): 1.9001174
• Log P: 2.0428092
• 摩尔折射率: 106.5299 cm^3
• 极化性: 41.64925 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.15
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3