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

• ChemBase编号: 765216
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nnn(c1)C1CN(Cc2cc(OC)ccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1cccc(c1)OC)CC
• InChI: InChI=1S/C20H29N5O2/c1-4-24(5-2)20(26)19-15-25(22-21-19)17-9-7-11-23(14-17)13-16-8-6-10-18(12-16)27-3/h6,8,10,12,15,17H,4-5,7,9,11,13-14H2,1-3H3
• InChIKey: HXAXUSRXHVJKEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(3-methoxybenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.008692655
• LogD (pH = 7.4): 1.7720078
• Log P: 2.4686997
• 摩尔折射率: 117.6215 cm^3
• 极化性: 40.349167 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.41
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4