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

• ChemBase编号: 365058
• 分子式: C20H27FN6O
• 平均质量: 386.4663832
• 单一同位素质量: 386.22303773
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(C(=O)NCc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CN1CCCC1)NCc1ccccc1F
• InChI: InChI=1S/C20H27FN6O/c21-19-6-2-1-5-16(19)13-22-20(28)26-11-7-18(8-12-26)27-15-17(23-24-27)14-25-9-3-4-10-25/h1-2,5-6,15,18H,3-4,7-14H2,(H,22,28)
• InChIKey: JSPVLKINTWFZPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.089817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31267056
• LogD (pH = 7.4): 1.217693
• Log P: 1.4599022
• 摩尔折射率: 117.0046 cm^3
• 极化性: 40.04653 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.06
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5