1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3,3,3-trifluoropropan-1-one

• ChemBase编号: 475864
• 分子式: C16H21F3N2O3
• 平均质量: 346.3447496
• 单一同位素质量: 346.1504272
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)OC)OC)CCC1)CC(F)(F)F
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)CC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O3/c1-23-13-6-5-11(8-14(13)24-2)20-12-4-3-7-21(10-12)15(22)9-16(17,18)19/h5-6,8,12,20H,3-4,7,9-10H2,1-2H3
• InChIKey: LMHFVRKAMLQZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3,3,3-trifluoropropan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3,3,3-trifluoropropan-1-one
• 别名: N-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoropropanoyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 10.860609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7896674
• LogD (pH = 7.4): 1.9049076
• Log P: 1.9067477
• 摩尔折射率: 84.2391 cm^3
• 极化性: 31.083216 Å^3
• 极化表面积: 50.8 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: 2.44
• LOG S: -3.71
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3