1-(carbamoylmethyl)-N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 517476
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: N1(c2c(F)cccc2)CC(CNC(=O)C2CCN(CC(=O)N)CC2)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCC1CCN(C1)c1ccccc1F
• InChI: InChI=1S/C19H27FN4O2/c20-16-3-1-2-4-17(16)24-10-5-14(12-24)11-22-19(26)15-6-8-23(9-7-15)13-18(21)25/h1-4,14-15H,5-13H2,(H2,21,25)(H,22,26)
• InChIKey: TVONYNNYLXZGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{[1-(2-fluorophenyl)-3-pyrrolidinyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.156622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3666562
• LogD (pH = 7.4): 0.19778655
• Log P: 0.46927133
• 摩尔折射率: 99.2799 cm^3
• 极化性: 37.58552 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.28
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6