N-cyclopropyl-1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 720153
• 分子式: C21H29F2N3O
• 平均质量: 377.4712664
• 单一同位素质量: 377.227869
• SMILES: C(=O)(C1CN(C2CCN(Cc3c(c(F)ccc3)F)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccc(c1F)F)NC1CC1
• InChI: InChI=1S/C21H29F2N3O/c22-19-5-1-3-15(20(19)23)13-25-11-8-18(9-12-25)26-10-2-4-16(14-26)21(27)24-17-6-7-17/h1,3,5,16-18H,2,4,6-14H2,(H,24,27)
• InChIKey: RHXYMXMWNYHZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2,3-difluorobenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.809055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5345777
• LogD (pH = 7.4): -0.2163803
• Log P: 2.3381686
• 摩尔折射率: 102.6426 cm^3
• 极化性: 39.35434 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: 2.0
• LOG S: -3.66
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5