N-methyl-N-(2-phenylethyl)-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine

• ChemBase编号: 541816
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: n1[nH]c(cc1CN1CC(N(CCc2ccccc2)C)CCC1)C(C)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1n[nH]c(c1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H32N4/c1-17(2)21-14-19(22-23-21)15-25-12-7-10-20(16-25)24(3)13-11-18-8-5-4-6-9-18/h4-6,8-9,14,17,20H,7,10-13,15-16H2,1-3H3,(H,22,23)
• InChIKey: UNWRKOIZGGQWPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45427293
• LogD (pH = 7.4): 1.6693666
• Log P: 3.8846984
• 摩尔折射率: 106.5091 cm^3
• 极化性: 41.0359 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -3.49
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6