(2R)-2-amino-2-cyclohexyl-1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 586788
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCN(C)C)CC1)[C@@H](C1CCCCC1)N
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)[C@@H](C1CCCCC1)N)C
• InChI: InChI=1S/C21H37N5O/c1-24(2)12-6-13-25-16-11-23-20(25)18-9-14-26(15-10-18)21(27)19(22)17-7-4-3-5-8-17/h11,16-19H,3-10,12-15,22H2,1-2H3/t19-/m1/s1
• InChIKey: OGEPFXIWVGHGGO-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-2-cyclohexyl-1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: (2R)-2-amino-2-cyclohexyl-1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)ethanone
• 别名: 3-(2-{1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.412101
• LogD (pH = 7.4): -1.995611
• Log P: 1.3957508
• 摩尔折射率: 110.0822 cm^3
• 极化性: 43.013386 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.57
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 7