N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-1-(3-phenylpropyl)piperidin-3-amine

• ChemBase编号: 721832
• 分子式: C23H36N4
• 平均质量: 368.55874
• 单一同位素质量: 368.29399717
• SMILES: n1n(c(cc1C)C)CCCN(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: Cc1cc(n(n1)CCCN(C1CCCN(C1)CCCc1ccccc1)C)C
• InChI: InChI=1S/C23H36N4/c1-20-18-21(2)27(24-20)17-9-14-25(3)23-13-8-16-26(19-23)15-7-12-22-10-5-4-6-11-22/h4-6,10-11,18,23H,7-9,12-17,19H2,1-3H3
• InChIKey: VLQRPTWYUGEANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-1-(3-phenylpropyl)piperidin-3-amine
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-1-(3-phenylpropyl)piperidin-3-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-1-(3-phenylpropyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46137354
• LogD (pH = 7.4): 1.005198
• Log P: 3.7525537
• 摩尔折射率: 126.786 cm^3
• 极化性: 44.566628 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: 4.71
• LOG S: -4.34
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9