1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-(4-methoxyphenyl)piperidin-3-amine

• ChemBase编号: 601459
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C21H32N4O/c1-15(2)25-17(4)21(16(3)23-25)14-24-12-6-7-19(13-24)22-18-8-10-20(26-5)11-9-18/h8-11,15,19,22H,6-7,12-14H2,1-5H3
• InChIKey: IDJGDZHBKBTDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-(4-methoxyphenyl)piperidin-3-amine
• IUPAC传统名: 1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)piperidin-3-amine
• 别名: 1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12667614
• LogD (pH = 7.4): 1.8734373
• Log P: 3.0292094
• 摩尔折射率: 120.3699 cm^3
• 极化性: 41.206078 Å^3
• 极化表面积: 42.32 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: 1
• Log P: 3.67
• LOG S: -4.49
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 4