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

• ChemBase编号: 357016
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCC(CC1)COC(C)C
• Canonical SMILES: CC(OCC1CCN(CC1)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C
• InChI: InChI=1S/C22H32N2O2/c1-14(2)26-13-18-8-10-24(11-9-18)20(25)12-19-17(5)23-22-16(4)7-6-15(3)21(19)22/h6-7,14,18,23H,8-13H2,1-5H3
• InChIKey: ALUDRJORHBHJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(propan-2-yloxy)methyl]piperidin-1-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(isopropoxymethyl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 3-{2-[4-(isopropoxymethyl)-1-piperidinyl]-2-oxoethyl}-2,4,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7717395
• LogD (pH = 7.4): 3.7717395
• Log P: 3.7717395
• 摩尔折射率: 107.7607 cm^3
• 极化性: 42.272083 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.29
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5