4-({2-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 495898
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C23H29N5O/c1-4-28-17(2)14-21(18(28)3)23(29)27-12-5-6-20(16-27)22-25-11-13-26(22)15-19-7-9-24-10-8-19/h7-11,13-14,20H,4-6,12,15-16H2,1-3H3
• InChIKey: JSDDBCQFLOJZRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5757529
• LogD (pH = 7.4): 2.4597294
• Log P: 2.49141
• 摩尔折射率: 116.0234 cm^3
• 极化性: 43.34164 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.91
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5