N-cyclopropyl-1-{1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 426829
• 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(cc(c3)C)F)CC2)CCC1)NC1CC1
• Canonical SMILES: Cc1cc(CN2CCC(CC2)N2CCCC(C2)C(=O)NC2CC2)cc(c1)F
• InChI: InChI=1S/C22H32FN3O/c1-16-11-17(13-19(23)12-16)14-25-9-6-21(7-10-25)26-8-2-3-18(15-26)22(27)24-20-4-5-20/h11-13,18,20-21H,2-10,14-15H2,1H3,(H,24,27)
• InChIKey: LZVJPPKEAQQZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(3-fluoro-5-methylbenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 107.4674 cm^3
• 极化性: 41.437866 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
• Acid pKa: 15.875015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.88478
• LogD (pH = 7.4): 0.04490999
• Log P: 2.708888