dimethyl({4-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase编号: 577924
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)nn(cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1ccn(n1)C)C
• InChI: InChI=1S/C19H26N4O/c1-21(2)14-15-7-9-16(10-8-15)18-6-4-5-12-23(18)19(24)17-11-13-22(3)20-17/h7-11,13,18H,4-6,12,14H2,1-3H3
• InChIKey: XLKYXHPXWQVZLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({4-[1-(1-methylpyrazole-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-(4-{1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49599522
• LogD (pH = 7.4): 1.1342647
• Log P: 2.6609516
• 摩尔折射率: 108.4287 cm^3
• 极化性: 36.856956 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.02
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4