3-(pyridin-4-yl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 703539
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2ccncc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CCc1ccncc1
• InChI: InChI=1S/C22H25N5O/c28-21(2-1-18-3-9-23-10-4-18)26-14-7-20(8-15-26)22-25-13-16-27(22)17-19-5-11-24-12-6-19/h3-6,9-13,16,20H,1-2,7-8,14-15,17H2
• InChIKey: BCTWCZITXYLRIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(pyridin-4-yl)-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 4-(3-oxo-3-{4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}propyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43682918
• LogD (pH = 7.4): 1.4480453
• Log P: 1.4830735
• 摩尔折射率: 107.9694 cm^3
• 极化性: 41.501297 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.4
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6