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

• ChemBase编号: 408380
• 分子式: C18H24F2N2O
• 平均质量: 322.3927664
• 单一同位素质量: 322.18566984
• SMILES: N1(Cc2cc(c(cc2)F)F)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N2O/c19-16-7-3-14(10-17(16)20)12-22-9-1-2-13(11-22)4-8-18(23)21-15-5-6-15/h3,7,10,13,15H,1-2,4-6,8-9,11-12H2,(H,21,23)
• InChIKey: IYRQXCNRQXLHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[(3,4-difluorophenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[(3,4-difluorophenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-[1-(3,4-difluorobenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.298918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6376378
• LogD (pH = 7.4): 2.3563712
• Log P: 2.866579
• 摩尔折射率: 86.4446 cm^3
• 极化性: 33.041473 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.71
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6