1-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-3-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 512355
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: c1(nnn(c1)C1CN(C/C=C/c2ccc(N(C)C)cc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)C/C=C/c1ccc(cc1)N(C)C)CC
• InChI: InChI=1S/C23H34N6O/c1-5-28(6-2)23(30)22-18-29(25-24-22)21-10-8-16-27(17-21)15-7-9-19-11-13-20(14-12-19)26(3)4/h7,9,11-14,18,21H,5-6,8,10,15-17H2,1-4H3/b9-7+
• InChIKey: UYIBHSCQYPNUTR-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-3-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-3-yl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-3-piperidinyl)-N,N-diethyl-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): 0.67893004
• LogD (pH = 7.4): 2.5031266
• Log P: 3.3443303
• 摩尔折射率: 135.9055 cm^3
• 极化性: 46.166077 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.51
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5