[(5-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 825106
• 分子式: C17H26N4S
• 平均质量: 318.48014
• 单一同位素质量: 318.18781785
• SMILES: c1(cc(sc1)CN1CCC(Cn2cncc2)CC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCC(CC1)Cn1cncc1)C
• InChI: InChI=1S/C17H26N4S/c1-19(2)10-16-9-17(22-13-16)12-20-6-3-15(4-7-20)11-21-8-5-18-14-21/h5,8-9,13-15H,3-4,6-7,10-12H2,1-2H3
• InChIKey: DFKFQHDLHFAQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7985933
• LogD (pH = 7.4): -0.08888833
• Log P: 2.14461
• 摩尔折射率: 94.2238 cm^3
• 极化性: 36.041954 Å^3
• 极化表面积: 24.3 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: 1.53
• LOG S: -1.82
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6