N-[2-(dimethylamino)ethyl]-4,4,4-trifluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)butanamide

• ChemBase编号: 422646
• 分子式: C22H34F3N3O2
• 平均质量: 429.5194696
• 单一同位素质量: 429.260312
• SMILES: C(CCC(=O)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)(F)(F)F
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)CCC(F)(F)F)CCN(C)C
• InChI: InChI=1S/C22H34F3N3O2/c1-26(2)13-14-28(21(29)10-11-22(23,24)25)16-18-7-6-12-27(15-18)17-19-8-4-5-9-20(19)30-3/h4-5,8-9,18H,6-7,10-17H2,1-3H3
• InChIKey: PUIXPOKJARENTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4,4,4-trifluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)butanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4,4,4-trifluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)butanamide
• 别名: N-[2-(dimethylamino)ethyl]-4,4,4-trifluoro-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8038826
• LogD (pH = 7.4): 0.7131601
• Log P: 2.8667397
• 摩尔折射率: 113.5357 cm^3
• 极化性: 43.160816 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -2.13
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8