[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine

• ChemBase编号: 837403
• 分子式: C23H36N4
• 平均质量: 368.55874
• 单一同位素质量: 368.29399717
• SMILES: c1(c(nn(c1)CCC)C)CN(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CCCn1nc(c(c1)CN(CC1CCCN(C1)C)CCc1ccccc1)C
• InChI: InChI=1S/C23H36N4/c1-4-13-27-19-23(20(2)24-27)18-26(15-12-21-9-6-5-7-10-21)17-22-11-8-14-25(3)16-22/h5-7,9-10,19,22H,4,8,11-18H2,1-3H3
• InChIKey: WJAHRVFVZGMPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(3-methyl-1-propylpyrazol-4-yl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• 别名: N-[(1-methyl-3-piperidinyl)methyl]-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5042284
• LogD (pH = 7.4): 1.1606153
• Log P: 3.895301
• 摩尔折射率: 126.9061 cm^3
• 极化性: 44.64323 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -2.79
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7