{[1-({1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea

• ChemBase编号: 766073
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: n1nc(cn1CC1CN(Cc2sc(cc2)C)CCC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCCN(C1)Cc1ccc(s1)C
• InChI: InChI=1S/C16H24N6OS/c1-12-4-5-15(24-12)11-21-6-2-3-13(8-21)9-22-10-14(19-20-22)7-18-16(17)23/h4-5,10,13H,2-3,6-9,11H2,1H3,(H3,17,18,23)
• InChIKey: FLVIAVDBPKYHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-({1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea
• IUPAC传统名: [1-({1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methylurea
• 别名: N-{[1-({1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.687017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7748779
• LogD (pH = 7.4): -0.30214116
• Log P: 1.5249504
• 摩尔折射率: 106.1192 cm^3
• 极化性: 35.937225 Å^3
• 极化表面积: 89.07 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.67
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6