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

• ChemBase编号: 442783
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CCC2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)CCC1CCCC1
• InChI: InChI=1S/C22H30N4O/c27-21(11-10-18-6-1-2-7-18)25-14-5-8-19(16-25)22-24-13-15-26(22)17-20-9-3-4-12-23-20/h3-4,9,12-13,15,18-19H,1-2,5-8,10-11,14,16-17H2
• InChIKey: NXTKSLCEBDXDTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 2-({2-[1-(3-cyclopentylpropanoyl)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): 2.2211614
• LogD (pH = 7.4): 2.9339833
• Log P: 2.9613204
• 摩尔折射率: 105.9045 cm^3
• 极化性: 41.28919 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.93
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6