N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]thian-4-amine

• ChemBase编号: 347331
• 分子式: C21H31F3N2S
• 平均质量: 400.5444496
• 单一同位素质量: 400.21600466
• SMILES: C(c1cc(CCN2CC(CN(C3CCSCC3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C1CCSCC1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H31F3N2S/c1-25(20-8-12-27-13-9-20)15-18-5-3-10-26(16-18)11-7-17-4-2-6-19(14-17)21(22,23)24/h2,4,6,14,18,20H,3,5,7-13,15-16H2,1H3
• InChIKey: DDODZWRZBVHAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]thian-4-amine
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]thian-4-amine
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2467954
• LogD (pH = 7.4): 0.9070708
• Log P: 4.462776
• 摩尔折射率: 109.9528 cm^3
• 极化性: 41.610542 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.68
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6