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

• ChemBase编号: 839007
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C20H29N5O/c1-15-21-19(23-22-15)11-12-20(26)25-13-5-4-6-18(25)17-9-7-16(8-10-17)14-24(2)3/h7-10,18H,4-6,11-14H2,1-3H3,(H,21,22,23)
• InChIKey: XUCWWLIACGDNGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: N,N-dimethyl-1-(4-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• Acid pKa: 9.338703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8683309
• LogD (pH = 7.4): 0.8123275
• Log P: 1.854623
• 摩尔折射率: 105.461 cm^3
• 极化性: 39.86484 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.22
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6