N,N-dimethyl-5-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)-1,3-thiazol-2-amine

• ChemBase编号: 622779
• 分子式: C22H31F3N4S
• 平均质量: 440.5685496
• 单一同位素质量: 440.22215267
• SMILES: c1(ncc(s1)CN(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C)N(C)C
• Canonical SMILES: CN(Cc1cnc(s1)N(C)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H31F3N4S/c1-27(2)21-26-13-20(30-21)16-28(3)14-18-7-5-10-29(15-18)11-9-17-6-4-8-19(12-17)22(23,24)25/h4,6,8,12-13,18H,5,7,9-11,14-16H2,1-3H3
• InChIKey: XCCWRJTVLFHPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]amino}methyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15358962
• LogD (pH = 7.4): 2.5068128
• Log P: 4.918115
• 摩尔折射率: 119.0067 cm^3
• 极化性: 44.149902 Å^3
• 极化表面积: 22.61 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: 4.56
• LOG S: -4.88
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7