1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazine

• ChemBase编号: 748591
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H26N4OS/c1-14-3-4-16-15(11-14)12-17(25-16)19(24)23-9-7-22(8-10-23)13-18-20-5-6-21(18)2/h5-6,12,14H,3-4,7-11,13H2,1-2H3
• InChIKey: KDUSFEDBQQFVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(5-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2247405
• LogD (pH = 7.4): 2.7865477
• Log P: 2.8057976
• 摩尔折射率: 101.6298 cm^3
• 极化性: 38.32591 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3