3-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)phenol

• ChemBase编号: 864311
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2cc(O)ccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1cccc(c1)O)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)12-16-19-20-17(22(16)3)14-7-5-9-23(11-14)18(25)13-6-4-8-15(24)10-13/h4,6,8,10,14,24H,5,7,9,11-12H2,1-3H3
• InChIKey: PDCHESUIHKLNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)phenol
• IUPAC传统名: 3-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)phenol
• 别名: 3-[(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 8.820361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36211163
• LogD (pH = 7.4): 0.6084017
• Log P: 0.6756649
• 摩尔折射率: 98.931 cm^3
• 极化性: 36.593826 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.47
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4