2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-3,5-difluoropyridine

• ChemBase编号: 782943
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H22F2N4O/c20-15-9-16(21)17(23-10-15)19(26)25-7-2-5-14(12-25)18-22-6-8-24(18)11-13-3-1-4-13/h6,8-10,13-14H,1-5,7,11-12H2
• InChIKey: IKEVJDMLBHJFIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-3,5-difluoropyridine
• IUPAC传统名: 2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-3,5-difluoropyridine
• 别名: 2-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-3,5-difluoropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9372092
• LogD (pH = 7.4): 2.575063
• Log P: 2.6038463
• 摩尔折射率: 93.3111 cm^3
• 极化性: 34.976887 Å^3
• 极化表面积: 51.02 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: 1.07
• LOG S: -2.74
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4