N-ethyl-4-(4-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 736725
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1n(cc(n1)CN1CC(CO)(CCC1)C)C1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1nnc(c1)CN1CCCC(C1)(C)CO
• InChI: InChI=1S/C18H32N6O2/c1-3-19-17(26)23-9-5-16(6-10-23)24-12-15(20-21-24)11-22-8-4-7-18(2,13-22)14-25/h12,16,25H,3-11,13-14H2,1-2H3,(H,19,26)
• InChIKey: DHTOBPHFDIHLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(4-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-(4-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• 别名: N-ethyl-4-(4-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.709552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.574815
• LogD (pH = 7.4): -0.26747972
• Log P: -0.1436937
• 摩尔折射率: 112.1696 cm^3
• 极化性: 38.781578 Å^3
• 极化表面积: 86.52 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: 2
• Log P: -0.55
• LOG S: -2.7
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5