3-{[1-({4-[1-(dimethylamino)ethyl]phenyl}methyl)piperidin-4-yl]methyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 445373
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2ccc(C(N(C)C)C)cc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ccc(cc1)C(N(C)C)C
• InChI: InChI=1S/C21H33N5O/c1-5-26-20(22-23-21(26)27)14-17-10-12-25(13-11-17)15-18-6-8-19(9-7-18)16(2)24(3)4/h6-9,16-17H,5,10-15H2,1-4H3,(H,23,27)
• InChIKey: HFVVDVKONGZNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-({4-[1-(dimethylamino)ethyl]phenyl}methyl)piperidin-4-yl]methyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-({4-[1-(dimethylamino)ethyl]phenyl}methyl)piperidin-4-yl]methyl}-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-[(1-{4-[1-(dimethylamino)ethyl]benzyl}-4-piperidinyl)methyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.552253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6788154
• LogD (pH = 7.4): -0.59900385
• Log P: 2.564256
• 摩尔折射率: 110.6864 cm^3
• 极化性: 42.61511 Å^3
• 极化表面积: 51.18 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.9
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 7