(2R)-2-amino-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 633864
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)[C@@H](Cc2c[nH]c3c2cccc3)N)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)[C@@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C21H27N5O/c1-2-25-12-9-23-20(25)15-7-10-26(11-8-15)21(27)18(22)13-16-14-24-19-6-4-3-5-17(16)19/h3-6,9,12,14-15,18,24H,2,7-8,10-11,13,22H2,1H3/t18-/m1/s1
• InChIKey: YTHKEWTWJUAJEN-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: (2R)-2-amino-1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: (2R)-1-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-3-(1H-indol-3-yl)-1-oxo-2-propanamine

理论计算性质

JChem

• Acid pKa: 16.146156
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.363152
• LogD (pH = 7.4): 0.9829402
• Log P: 1.6715674
• 摩尔折射率: 106.6554 cm^3
• 极化性: 42.293606 Å^3
• 极化表面积: 79.94 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: 2
• Log P: 1.82
• LOG S: -3.42
• 极化表面积: 79.94 Å^2
• 可自由旋转的化学键: 5