4-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 523910
• 分子式: C15H26N4S
• 平均质量: 294.45874
• 单一同位素质量: 294.18781785
• SMILES: c1(n(ccn1)CC)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C15H26N4S/c1-2-18-8-5-16-15(18)13-17-6-3-14(4-7-17)19-9-11-20-12-10-19/h5,8,14H,2-4,6-7,9-13H2,1H3
• InChIKey: UYZFYMREOHDLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0119274
• LogD (pH = 7.4): -1.037109
• Log P: 0.8377879
• 摩尔折射率: 87.339 cm^3
• 极化性: 33.818993 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.69
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4