1-(5-chlorothiophene-2-carbonyl)-4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 830412
• 分子式: C18H22ClN3OS
• 平均质量: 363.90478
• 单一同位素质量: 363.11721102
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2sc(cc2)Cl)CC1)CC1CCC1
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H22ClN3OS/c19-16-5-4-15(24-16)18(23)21-9-6-14(7-10-21)17-20-8-11-22(17)12-13-2-1-3-13/h4-5,8,11,13-14H,1-3,6-7,9-10,12H2
• InChIKey: FAAUFISKUOYUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chlorothiophene-2-carbonyl)-4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(5-chlorothiophene-2-carbonyl)-4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(5-chloro-2-thienyl)carbonyl]-4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.996927
• LogD (pH = 7.4): 3.6467617
• Log P: 3.6772792
• 摩尔折射率: 96.4158 cm^3
• 极化性: 37.079784 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.59
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4