1-(4-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 391843
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC1CCN(C(=O)C)CC1)C)C
• Canonical SMILES: CC(=O)N1CCC(CC1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H25N3O/c1-12-13(2)20-18-5-4-15(10-17(12)18)11-19-16-6-8-21(9-7-16)14(3)22/h4-5,10,16,19-20H,6-9,11H2,1-3H3
• InChIKey: KUXVWGPYBBNIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}piperidin-1-yl)ethanone
• 别名: 1-acetyl-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 17.550924
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.6103997
• LogD (pH = 7.4): -0.7665001
• Log P: 1.5970398
• 摩尔折射率: 90.3057 cm^3
• 极化性: 35.826824 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.86
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3