4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine

• ChemBase编号: 326877
• 分子式: C19H22F3N3
• 平均质量: 349.3932896
• 单一同位素质量: 349.17658238
• SMILES: n1(c(ncc1)C1CCN(Cc2cc(c(c(c2)F)F)F)CC1)CC1CC1
• Canonical SMILES: Fc1c(F)cc(cc1F)CN1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H22F3N3/c20-16-9-14(10-17(21)18(16)22)11-24-6-3-15(4-7-24)19-23-5-8-25(19)12-13-1-2-13/h5,8-10,13,15H,1-4,6-7,11-12H2
• InChIKey: ZKIAIPMMBJBIBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3,4,5-trifluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3792082
• LogD (pH = 7.4): 3.3278039
• Log P: 3.6212986
• 摩尔折射率: 91.2803 cm^3
• 极化性: 34.10652 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.14
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5