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

• ChemBase编号: 505806
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(CC(=O)NCC1CN(Cc2cc(OC)ccc2)CC1)(F)(F)F
• Canonical SMILES: COc1cccc(c1)CN1CCC(C1)CNC(=O)CC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-23-14-4-2-3-12(7-14)10-21-6-5-13(11-21)9-20-15(22)8-16(17,18)19/h2-4,7,13H,5-6,8-11H2,1H3,(H,20,22)
• InChIKey: JVDKYHPBIZFUDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.823176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0932096
• LogD (pH = 7.4): 0.6210217
• Log P: 1.9095474
• 摩尔折射率: 81.5671 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.34
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6