(2R)-2-amino-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-phenylethan-1-one

• ChemBase编号: 510693
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)[C@@H](c1ccccc1)N
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)[C@@H](c1ccccc1)N)C
• InChI: InChI=1S/C20H29N5O/c1-23(2)14-15-24-13-10-22-19(24)17-8-11-25(12-9-17)20(26)18(21)16-6-4-3-5-7-16/h3-7,10,13,17-18H,8-9,11-12,14-15,21H2,1-2H3/t18-/m1/s1
• InChIKey: UTZUQMLNKLJSNR-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-phenylethan-1-one
• IUPAC传统名: (2R)-2-amino-1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-phenylethanone
• 别名: (1R)-2-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)-2-oxo-1-phenylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7208858
• LogD (pH = 7.4): -1.0823148
• Log P: 0.94598085
• 摩尔折射率: 104.0844 cm^3
• 极化性: 40.443596 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.79
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6