1-[(5-methylthiophen-2-yl)methyl]-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 549908
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(nnn(c1)C1CCN(Cc2sc(cc2)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccc(s1)C)N1CCCCC1
• InChI: InChI=1S/C19H27N5OS/c1-15-5-6-17(26-15)13-22-11-7-16(8-12-22)24-14-18(20-21-24)19(25)23-9-3-2-4-10-23/h5-6,14,16H,2-4,7-13H2,1H3
• InChIKey: HWITXWYGAPQLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)methyl]-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-[(5-methylthiophen-2-yl)methyl]-4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(5-methyl-2-thienyl)methyl]-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.208417
• LogD (pH = 7.4): 1.4746528
• Log P: 2.8644602
• 摩尔折射率: 115.9701 cm^3
• 极化性: 39.375298 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.76
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4