3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 671378
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: n1nc(cn1CC1CN(C(=O)NCc2c(F)cccc2)CCC1)C1CC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C1CC1)NCc1ccccc1F
• InChI: InChI=1S/C19H24FN5O/c20-17-6-2-1-5-16(17)10-21-19(26)24-9-3-4-14(11-24)12-25-13-18(22-23-25)15-7-8-15/h1-2,5-6,13-15H,3-4,7-12H2,(H,21,26)
• InChIKey: UVKPHSITEPEDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
• 别名: 3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-N-(2-fluorobenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.133096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4445558
• LogD (pH = 7.4): 2.4445598
• Log P: 2.44456
• 摩尔折射率: 108.153 cm^3
• 极化性: 36.6116 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.0
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5