1-[4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 426795
• 分子式: C23H29F3N2OS
• 平均质量: 438.5493696
• 单一同位素质量: 438.19526922
• SMILES: c1(scc(c1)CN(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C)C(=O)C
• Canonical SMILES: CN(Cc1csc(c1)C(=O)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H29F3N2OS/c1-17(29)22-12-20(16-30-22)14-27(2)13-19-6-4-9-28(15-19)10-8-18-5-3-7-21(11-18)23(24,25)26/h3,5,7,11-12,16,19H,4,6,8-10,13-15H2,1-2H3
• InChIKey: RZVREZBKURXSKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]amino}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913772
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68727654
• LogD (pH = 7.4): 3.2126565
• Log P: 4.805118
• 摩尔折射率: 117.405 cm^3
• 极化性: 43.9518 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.68
• LOG S: -4.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8