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

• ChemBase编号: 436771
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(nnn(c1)CC1CN(Cc2sc(cc2)C)CCC1)C(=O)N1CCCC1
• Canonical SMILES: Cc1ccc(s1)CN1CCCC(C1)Cn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H27N5OS/c1-15-6-7-17(26-15)13-22-8-4-5-16(11-22)12-24-14-18(20-21-24)19(25)23-9-2-3-10-23/h6-7,14,16H,2-5,8-13H2,1H3
• InChIKey: GYWUPEGTZWDERF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35431275
• LogD (pH = 7.4): 1.1533588
• Log P: 2.922049
• 摩尔折射率: 116.0883 cm^3
• 极化性: 39.375435 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.65
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5