N-[2-(dimethylamino)ethyl]-1-[1-(3-phenylbutyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 676064
• 分子式: C22H34N6O
• 平均质量: 398.54496
• 单一同位素质量: 398.27940974
• SMILES: c1(nnn(c1)C1CCN(CC1)CCC(c1ccccc1)C)C(=O)NCCN(C)C
• Canonical SMILES: CC(c1ccccc1)CCN1CCC(CC1)n1nnc(c1)C(=O)NCCN(C)C
• InChI: InChI=1S/C22H34N6O/c1-18(19-7-5-4-6-8-19)9-13-27-14-10-20(11-15-27)28-17-21(24-25-28)22(29)23-12-16-26(2)3/h4-8,17-18,20H,9-16H2,1-3H3,(H,23,29)
• InChIKey: YHJVQDVUENSNOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-[1-(3-phenylbutyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-[1-(3-phenylbutyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-[1-(3-phenylbutyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.71102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9649053
• LogD (pH = 7.4): -0.83418566
• Log P: 2.2705696
• 摩尔折射率: 128.9089 cm^3
• 极化性: 44.80414 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.77
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8