5-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 335345
• 分子式: C21H31FN4S
• 平均质量: 390.5610432
• 单一同位素质量: 390.22534623
• SMILES: c1(ncc(s1)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C)N(C)C
• Canonical SMILES: CN(Cc1cnc(s1)N(C)C)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H31FN4S/c1-24(2)21-23-14-20(27-21)16-25(3)15-18-8-11-26(12-9-18)10-7-17-5-4-6-19(22)13-17/h4-6,13-14,18H,7-12,15-16H2,1-3H3
• InChIKey: MRFLVGPPWSIYAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{[({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}-N,N-dimethyl-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): -1.8484155
• LogD (pH = 7.4): 1.4423317
• Log P: 4.141412
• 摩尔折射率: 113.3482 cm^3
• 极化性: 42.823593 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.68
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7