3-{[4-(3-aminopentan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-(thiophen-3-yl)piperidine-1-carboxamide

• ChemBase编号: 605550
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: c1(nnn(c1)CC1CN(C(=O)Nc2ccsc2)CCC1)C(N)(CC)CC
• Canonical SMILES: CCC(c1nnn(c1)CC1CCCN(C1)C(=O)Nc1cscc1)(CC)N
• InChI: InChI=1S/C18H28N6OS/c1-3-18(19,4-2)16-12-24(22-21-16)11-14-6-5-8-23(10-14)17(25)20-15-7-9-26-13-15/h7,9,12-14H,3-6,8,10-11,19H2,1-2H3,(H,20,25)
• InChIKey: KQCDWKHLEZHLKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-aminopentan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-(thiophen-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-{[4-(3-aminopentan-3-yl)-1,2,3-triazol-1-yl]methyl}-N-(thiophen-3-yl)piperidine-1-carboxamide
• 别名: 3-{[4-(1-amino-1-ethylpropyl)-1H-1,2,3-triazol-1-yl]methyl}-N-3-thienyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.341865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1488911
• LogD (pH = 7.4): 1.2509373
• Log P: 2.718044
• 摩尔折射率: 116.2039 cm^3
• 极化性: 39.751587 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: 1.2
• LOG S: -2.97
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6