({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine

• ChemBase编号: 650878
• 分子式: C23H30FN5OS
• 平均质量: 443.5806032
• 单一同位素质量: 443.21550983
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: CN(Cc1ccc(o1)Sc1nncn1C)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H30FN5OS/c1-27(16-21-6-7-22(30-21)31-23-26-25-17-28(23)2)15-19-9-12-29(13-10-19)11-8-18-4-3-5-20(24)14-18/h3-7,14,17,19H,8-13,15-16H2,1-2H3
• InChIKey: WNEIDQONULLMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• IUPAC传统名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• 别名: ({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.242394
• LogD (pH = 7.4): 1.0611544
• Log P: 3.7251773
• 摩尔折射率: 126.3231 cm^3
• 极化性: 47.466595 Å^3
• 极化表面积: 50.33 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: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.53
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 9