1-(2,3-dimethylphenyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 625132
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: n1n(cc(c1)CNC1CCN(c2c(c(ccc2)C)C)CC1)CC
• Canonical SMILES: CCn1ncc(c1)CNC1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C19H28N4/c1-4-23-14-17(13-21-23)12-20-18-8-10-22(11-9-18)19-7-5-6-15(2)16(19)3/h5-7,13-14,18,20H,4,8-12H2,1-3H3
• InChIKey: RTPZKEXQWSDBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12387924
• LogD (pH = 7.4): 1.496795
• Log P: 3.2610319
• 摩尔折射率: 108.99 cm^3
• 极化性: 36.865322 Å^3
• 极化表面积: 33.09 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: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.27
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5