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

• ChemBase编号: 427196
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C21H27N5O2S/c1-25-15-23-24-21(25)29-20-9-8-19(28-20)12-22-17-6-4-10-26(14-17)13-16-5-3-7-18(11-16)27-2/h3,5,7-9,11,15,17,22H,4,6,10,12-14H2,1-2H3
• InChIKey: CAJBHNQDWFOTCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.032941
• LogD (pH = 7.4): 1.7875301
• Log P: 2.749897
• 摩尔折射率: 117.4814 cm^3
• 极化性: 44.876785 Å^3
• 极化表面积: 68.35 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: 7
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.67
• 极化表面积: 68.35 Å^2
• 可自由旋转的化学键: 7