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

• ChemBase编号: 442596
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N2CCC(CC2)CCO)Cc2c(C1)cccc2
• Canonical SMILES: OCCC1CCN(CC1)C(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C23H34N2O3/c1-17-15-25(16-18(2)28-17)23(13-20-5-3-4-6-21(20)14-23)22(27)24-10-7-19(8-11-24)9-12-26/h3-6,17-19,26H,7-16H2,1-2H3/t17-,18+
• InChIKey: GZCOIRLOWWZMCA-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90970486
• LogD (pH = 7.4): 2.2667325
• Log P: 2.4094243
• 摩尔折射率: 111.2079 cm^3
• 极化性: 43.49092 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.47
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4