1-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 478180
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: C1(CN2CCC(C(=O)NCc3ncccc3)CC2)(c2ccc(cc2)F)COCC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1(COCC1)c1ccc(cc1)F)NCc1ccccn1
• InChI: InChI=1S/C23H28FN3O2/c24-20-6-4-19(5-7-20)23(10-14-29-17-23)16-27-12-8-18(9-13-27)22(28)26-15-21-3-1-2-11-25-21/h1-7,11,18H,8-10,12-17H2,(H,26,28)
• InChIKey: ZIZVLJMOYHHLFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-N-(2-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.212913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2138829
• LogD (pH = 7.4): 0.3433119
• Log P: 2.0559185
• 摩尔折射率: 110.2704 cm^3
• 极化性: 42.665012 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.43
• LOG S: -2.02
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6