4-({2-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 535257
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2n(ccc2)C)CC1)Cc1ccncc1
• Canonical SMILES: Cn1cccc1C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H23N5O/c1-23-11-2-3-18(23)20(26)24-12-6-17(7-13-24)19-22-10-14-25(19)15-16-4-8-21-9-5-16/h2-5,8-11,14,17H,6-7,12-13,15H2,1H3
• InChIKey: WSDICRIRLXCFPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-piperidinyl}-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): 0.56989455
• LogD (pH = 7.4): 1.466286
• Log P: 1.4995732
• 摩尔折射率: 101.0069 cm^3
• 极化性: 37.97468 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.51
• LOG S: -1.32
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4