1-(cyclopropylmethyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 335516
• 分子式: C22H25FN2O
• 平均质量: 352.4451032
• 单一同位素质量: 352.19509165
• SMILES: C(=O)(C1CN(CC2CC2)CCC1)Nc1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)CC1CC1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O/c23-20-5-1-3-18(13-20)17-8-10-21(11-9-17)24-22(26)19-4-2-12-25(15-19)14-16-6-7-16/h1,3,5,8-11,13,16,19H,2,4,6-7,12,14-15H2,(H,24,26)
• InChIKey: NNYWPYSVAVCMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-(3'-fluoro-4-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.918959
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.99239117
• LogD (pH = 7.4): 2.0925145
• Log P: 4.423994
• 摩尔折射率: 103.7879 cm^3
• 极化性: 40.61891 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 5.0
• LOG S: -5.16
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5