N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylthian-4-amine

• ChemBase编号: 784497
• 分子式: C20H31FN2S
• 平均质量: 350.5369432
• 单一同位素质量: 350.21919822
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(C2CCSCC2)C)CC1
• Canonical SMILES: CN(C1CCSCC1)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H31FN2S/c1-22(20-8-13-24-14-9-20)16-18-6-11-23(12-7-18)10-5-17-3-2-4-19(21)15-17/h2-4,15,18,20H,5-14,16H2,1H3
• InChIKey: HRBBHSWYXBZNBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.905061
• LogD (pH = 7.4): -0.8138862
• Log P: 3.6860728
• 摩尔折射率: 104.2943 cm^3
• 极化性: 40.345592 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.28
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6