dimethyl(3-{2-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 635651
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1sccc1C)C
• InChI: InChI=1S/C19H28N4OS/c1-15-7-14-25-17(15)19(24)23-11-5-16(6-12-23)18-20-8-13-22(18)10-4-9-21(2)3/h7-8,13-14,16H,4-6,9-12H2,1-3H3
• InChIKey: XGYDMGHATFXHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-(2-{1-[(3-methyl-2-thienyl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8228621
• LogD (pH = 7.4): 0.00252902
• Log P: 2.2741182
• 摩尔折射率: 103.8338 cm^3
• 极化性: 39.129654 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6