1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 567632
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H30N2O3/c1-15-14-24(10-9-22(15,26)17-7-11-27-12-8-17)21(25)13-19-16(2)23-20-6-4-3-5-18(19)20/h3-6,15,17,23,26H,7-14H2,1-2H3/t15-,22+/m1/s1
• InChIKey: UYASGDKRPJLMTO-QRQCRPRQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: (3R*,4R*)-3-methyl-1-[(2-methyl-1H-indol-3-yl)acetyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.266992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6926656
• LogD (pH = 7.4): 1.6926656
• Log P: 1.6926657
• 摩尔折射率: 106.5412 cm^3
• 极化性: 42.295418 Å^3
• 极化表面积: 65.56 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.81
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3