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

• ChemBase编号: 685822
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(c(ncc1)C)CC(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)Cn1ccnc1C)C
• InChI: InChI=1S/C19H30N6O/c1-16-20-7-14-25(16)15-18(26)23-11-5-17(6-12-23)19-21-8-13-24(19)10-4-9-22(2)3/h7-8,13-14,17H,4-6,9-12,15H2,1-3H3
• InChIKey: JGTFNDWAIPBSIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(2-methylimidazol-1-yl)ethanone
• 别名: N,N-dimethyl-3-(2-{1-[(2-methyl-1H-imidazol-1-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.203825
• LogD (pH = 7.4): -2.5934937
• Log P: -0.103513375
• 摩尔折射率: 103.0233 cm^3
• 极化性: 39.339935 Å^3
• 极化表面积: 59.19 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: 0
• Log P: 0.03
• LOG S: -3.15
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7