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

• ChemBase编号: 431355
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)CCc1cccnc1
• InChI: InChI=1S/C22H25N5O/c28-21(6-5-18-3-1-9-24-15-18)26-13-2-4-20(17-26)22-25-12-14-27(22)16-19-7-10-23-11-8-19/h1,3,7-12,14-15,20H,2,4-6,13,16-17H2
• InChIKey: RHYMHKCKOBXOOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63141
• LogD (pH = 7.4): 1.6059778
• Log P: 1.638981
• 摩尔折射率: 107.8154 cm^3
• 极化性: 41.501358 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: 0.93
• LOG S: -1.43
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6