1-(2-aminoethyl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 427407
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nnn(c1)CCN)C(=O)NC1CN(Cc2cc(O)ccc2)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C17H24N6O2/c18-6-8-23-12-16(20-21-23)17(25)19-14-4-2-7-22(11-14)10-13-3-1-5-15(24)9-13/h1,3,5,9,12,14,24H,2,4,6-8,10-11,18H2,(H,19,25)
• InChIKey: RNINHAWVIDHGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[1-(3-hydroxybenzyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.213223
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.1059613
• LogD (pH = 7.4): -1.7373902
• Log P: -0.1775826
• 摩尔折射率: 106.6951 cm^3
• 极化性: 36.29388 Å^3
• 极化表面积: 109.3 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: 6
• 质子供体: 3
• Log P: -0.93
• LOG S: -1.65
• 极化表面积: 109.3 Å^2
• 可自由旋转的化学键: 6