1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[(4-methylphenyl)sulfanyl]propan-1-one

• ChemBase编号: 424335
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)C(Sc2ccc(cc2)C)C)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)C(Sc1ccc(cc1)C)C
• InChI: InChI=1S/C21H29N3O2S/c1-16-4-6-19(7-5-16)27-17(2)21(25)24-11-8-18(9-12-24)20-22-10-13-23(20)14-15-26-3/h4-7,10,13,17-18H,8-9,11-12,14-15H2,1-3H3
• InChIKey: QUDNQJRKSOELGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[(4-methylphenyl)sulfanyl]propan-1-one
• IUPAC传统名: 1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-[(4-methylphenyl)sulfanyl]propan-1-one
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{2-[(4-methylphenyl)thio]propanoyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2692907
• LogD (pH = 7.4): 2.9122055
• Log P: 2.941705
• 摩尔折射率: 111.3317 cm^3
• 极化性: 42.891983 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.49
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7