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

• ChemBase编号: 737531
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: n1(ncc(c1)CNC(=O)C1CN(CC(=O)N)CCC1)c1cc(F)ccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C18H22FN5O2/c19-15-4-1-5-16(7-15)24-10-13(9-22-24)8-21-18(26)14-3-2-6-23(11-14)12-17(20)25/h1,4-5,7,9-10,14H,2-3,6,8,11-12H2,(H2,20,25)(H,21,26)
• InChIKey: OXSRHOQYPFLMTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.689866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5961759
• LogD (pH = 7.4): 0.0669732
• Log P: 0.45995528
• 摩尔折射率: 96.0324 cm^3
• 极化性: 36.87799 Å^3
• 极化表面积: 93.25 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: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.29
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6