1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 693813
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCOC)CC2)c(c(sc1)C)CC
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C19H27N3O2S/c1-4-16-14(2)25-13-17(16)19(23)22-8-5-15(6-9-22)18-20-7-10-21(18)11-12-24-3/h7,10,13,15H,4-6,8-9,11-12H2,1-3H3
• InChIKey: JTUWEHKDJABSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• 别名: 1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.434114
• LogD (pH = 7.4): 3.077029
• Log P: 3.1065285
• 摩尔折射率: 101.866 cm^3
• 极化性: 38.225063 Å^3
• 极化表面积: 47.36 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: 2.16
• LOG S: -3.68
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6