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

• ChemBase编号: 690582
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CCC2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)CCC1CCCC1
• InChI: InChI=1S/C22H30N4O/c27-21(8-7-18-4-1-2-5-18)25-14-3-6-20(17-25)22-24-13-15-26(22)16-19-9-11-23-12-10-19/h9-13,15,18,20H,1-8,14,16-17H2
• InChIKey: RENIIOWMLJRNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 4-({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): 1.9641889
• LogD (pH = 7.4): 2.8481677
• Log P: 2.8798487
• 摩尔折射率: 106.4267 cm^3
• 极化性: 41.286667 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