N-benzyl-N-methyl-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 564720
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCC(C1)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C21H32N4/c1-4-12-25-16-20(18(2)22-25)15-24-13-8-11-21(17-24)23(3)14-19-9-6-5-7-10-19/h5-7,9-10,16,21H,4,8,11-15,17H2,1-3H3
• InChIKey: YOEBFSBUGOCPNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.045391012
• LogD (pH = 7.4): 1.5144207
• Log P: 3.5618854
• 摩尔折射率: 117.2111 cm^3
• 极化性: 41.027805 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.55
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5