ethyl 4-(cyclopropylmethyl)-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 691559
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nccn1c1cccc(c1)C)CC1CC1
• InChI: InChI=1S/C23H31N3O2/c1-3-28-22(27)23(16-19-7-8-19)9-12-25(13-10-23)17-21-24-11-14-26(21)20-6-4-5-18(2)15-20/h4-6,11,14-15,19H,3,7-10,12-13,16-17H2,1-2H3
• InChIKey: YSNQPHDOTJURGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7309391
• LogD (pH = 7.4): 3.9870648
• Log P: 4.1086526
• 摩尔折射率: 121.2663 cm^3
• 极化性: 43.959644 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.77
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6