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

• ChemBase编号: 785149
• 分子式: C18H20F2N4O
• 平均质量: 346.3744064
• 单一同位素质量: 346.16051772
• SMILES: c1(C(=O)N2CC(c3n(CC4CC4)ccn3)CCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H20F2N4O/c19-14-8-15(20)16(22-9-14)18(25)24-6-1-2-13(11-24)17-21-5-7-23(17)10-12-3-4-12/h5,7-9,12-13H,1-4,6,10-11H2
• InChIKey: IWRBWXYYBADGTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-3,5-difluoropyridine
• IUPAC传统名: 2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-3,5-difluoropyridine
• 别名: 2-({3-[1-(cyclopropylmethyl)-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): 1.4926406
• LogD (pH = 7.4): 2.1304944
• Log P: 2.1592777
• 摩尔折射率: 88.7101 cm^3
• 极化性: 33.151947 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: 0.51
• LOG S: -2.16
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4