dimethyl(3-{2-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 428503
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)sc(cc1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C19H28N4OS/c1-15-5-6-17(25-15)19(24)23-12-7-16(8-13-23)18-20-9-14-22(18)11-4-10-21(2)3/h5-6,9,14,16H,4,7-8,10-13H2,1-3H3
• InChIKey: MVTDATIWRMFWMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-(2-{1-[(5-methyl-2-thienyl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6904228
• LogD (pH = 7.4): 0.13496844
• Log P: 2.4065576
• 摩尔折射率: 103.8489 cm^3
• 极化性: 39.133354 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