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

• ChemBase编号: 758833
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: N1(Cc2cn(nc2)C)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H28N4/c1-21(2)13-16-7-9-18(10-8-16)19-6-4-5-11-23(19)15-17-12-20-22(3)14-17/h7-10,12,14,19H,4-6,11,13,15H2,1-3H3
• InChIKey: PNWAHIGZUMRKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]amine
• IUPAC传统名: dimethyl[(4-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]amine
• 别名: N,N-dimethyl-1-(4-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): -2.975377
• LogD (pH = 7.4): 0.41364267
• Log P: 2.9185057
• 摩尔折射率: 108.4716 cm^3
• 极化性: 37.413216 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.09
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5