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

• ChemBase编号: 407418
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(nnn(c1)CC1CN(Cc2c(ccs2)C)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCN(C1)Cc1sccc1C)N1CCCC1
• InChI: InChI=1S/C19H27N5OS/c1-15-6-10-26-18(15)14-22-7-4-5-16(11-22)12-24-13-17(20-21-24)19(25)23-8-2-3-9-23/h6,10,13,16H,2-5,7-9,11-12,14H2,1H3
• InChIKey: UXCJCHPRRXAELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylthiophen-2-yl)methyl]-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-[(3-methylthiophen-2-yl)methyl]-3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidine
• 别名: 1-[(3-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): -0.54893196
• LogD (pH = 7.4): 0.85331833
• Log P: 2.7896097
• 摩尔折射率: 116.0732 cm^3
• 极化性: 39.371983 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: 1.99
• LOG S: -3.4
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5