4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidine

• ChemBase编号: 832161
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H30N4O/c1-4-25-15(2)13-19(16(25)3)21(26)23-10-7-18(8-11-23)20-22-9-12-24(20)14-17-5-6-17/h9,12-13,17-18H,4-8,10-11,14H2,1-3H3
• InChIKey: YUXLTGSGMANSGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9289271
• LogD (pH = 7.4): 2.5787618
• Log P: 2.6092792
• 摩尔折射率: 105.6637 cm^3
• 极化性: 39.443867 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.42
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5