3,3,3-trifluoro-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 846388
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(CC(=O)NC1CN(Cc2cc(OC)ccc2)CCC1)(F)(F)F
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-23-14-6-2-4-12(8-14)10-21-7-3-5-13(11-21)20-15(22)9-16(17,18)19/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H,20,22)
• InChIKey: UKDGCJADGIRHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: 3,3,3-trifluoro-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• 别名: 3,3,3-trifluoro-N-[1-(3-methoxybenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.82649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.067641445
• LogD (pH = 7.4): 1.7818377
• Log P: 2.3093617
• 摩尔折射率: 81.2281 cm^3
• 极化性: 30.687067 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -2.81
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4