1-(carbamoylmethyl)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 750095
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N(C(=O)C1CCN(CC(=O)N)CC1)C(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(c1ccc(cc1)F)c1ccncc1
• InChI: InChI=1S/C20H23FN4O2/c21-17-3-1-14(2-4-17)19(15-5-9-23-10-6-15)24-20(27)16-7-11-25(12-8-16)13-18(22)26/h1-6,9-10,16,19H,7-8,11-13H2,(H2,22,26)(H,24,27)
• InChIKey: IOIIRUZWZGSFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(4-fluorophenyl)(4-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.450896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.157393
• LogD (pH = 7.4): 0.51174575
• Log P: 0.7847971
• 摩尔折射率: 99.9506 cm^3
• 极化性: 38.47842 Å^3
• 极化表面积: 88.32 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: 0.33
• LOG S: -2.19
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6