N-methyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 699762
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1c[nH]nc1c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C24H30N4/c1-27(16-14-20-9-4-2-5-10-20)23-13-8-15-28(19-23)18-22-17-25-26-24(22)21-11-6-3-7-12-21/h2-7,9-12,17,23H,8,13-16,18-19H2,1H3,(H,25,26)
• InChIKey: VYQUYJBVMLGUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-methyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(2-phenylethyl)piperidin-3-amine
• 别名: N-methyl-N-(2-phenylethyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.475455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97930336
• LogD (pH = 7.4): 2.4309034
• Log P: 4.7492456
• 摩尔折射率: 117.6502 cm^3
• 极化性: 46.629116 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: 4.86
• LOG S: -3.51
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7