[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 441598
• 分子式: C28H39N5
• 平均质量: 445.64276
• 单一同位素质量: 445.32054627
• SMILES: c1(c(nn(c1)CCC)C)CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCCn1cc(c(n1)C)CN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H39N5/c1-4-14-33-22-28(24(3)30-33)21-32(19-26-9-7-13-29-17-26)18-25-11-15-31(16-12-25)20-27-10-6-5-8-23(27)2/h5-10,13,17,22,25H,4,11-12,14-16,18-21H2,1-3H3
• InChIKey: FYMDJBDJSHJWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(3-methyl-1-propylpyrazol-4-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(2-methylbenzyl)-4-piperidinyl]-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.245152
• LogD (pH = 7.4): 1.8122638
• Log P: 4.585305
• 摩尔折射率: 149.7468 cm^3
• 极化性: 53.338467 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -3.83
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8