3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 467117
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C23H33N3O2/c1-17-4-3-5-20-18(2)21(24-23(17)20)16-25-10-8-19(9-11-25)6-7-22(27)26-12-14-28-15-13-26/h3-5,19,24H,6-16H2,1-2H3
• InChIKey: OXEKTFDHRROPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 3,7-dimethyl-2-({4-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 17.091959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17113008
• LogD (pH = 7.4): 1.3587502
• Log P: 3.0884383
• 摩尔折射率: 113.8952 cm^3
• 极化性: 44.985725 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.94
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5