N-cyclopropyl-1-{1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 469436
• 分子式: C22H32FN3O
• 平均质量: 373.5073832
• 单一同位素质量: 373.25294088
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(c(cc3)F)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc(c(c1)C)F)NC1CC1
• InChI: InChI=1S/C22H32FN3O/c1-16-13-17(4-7-21(16)23)14-25-11-8-20(9-12-25)26-10-2-3-18(15-26)22(27)24-19-5-6-19/h4,7,13,18-20H,2-3,5-6,8-12,14-15H2,1H3,(H,24,27)
• InChIKey: VACHMWHUEWCCDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(4-fluoro-3-methylbenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.899475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9183016
• LogD (pH = 7.4): 0.023050837
• Log P: 2.708888
• 摩尔折射率: 107.4674 cm^3
• 极化性: 41.439285 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.06
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5