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

• ChemBase编号: 517844
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: N1(C(=O)CCn2cnnc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)CCn1cnnc1)C
• InChI: InChI=1S/C19H27N5O/c1-22(2)13-16-6-8-17(9-7-16)18-5-3-4-11-24(18)19(25)10-12-23-14-20-21-15-23/h6-9,14-15,18H,3-5,10-13H2,1-2H3
• InChIKey: BGCGYMBMISBXDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1078236
• LogD (pH = 7.4): -0.47730157
• Log P: 1.0494088
• 摩尔折射率: 101.4928 cm^3
• 极化性: 38.111603 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.29
• LOG S: -2.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6