dimethyl(3-{2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 413955
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCN(C)C)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1csc2c1CCCC2)C
• InChI: InChI=1S/C22H32N4OS/c1-24(2)11-6-13-25-14-10-23-21(25)17-7-5-12-26(15-17)22(27)19-16-28-20-9-4-3-8-18(19)20/h10,14,16-17H,3-9,11-13,15H2,1-2H3
• InChIKey: MJWCKBIMVXOQGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-{2-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)piperidin-3-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): -0.7144181
• LogD (pH = 7.4): 1.0990095
• Log P: 3.3688586
• 摩尔折射率: 116.2748 cm^3
• 极化性: 43.837456 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: 2.8
• LOG S: -4.51
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6