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

• ChemBase编号: 818268
• 分子式: C27H42N4O
• 平均质量: 438.64858
• 单一同位素质量: 438.33586198
• SMILES: c1(c(nn(c1)CCC)C)CN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C27H42N4O/c1-4-13-31-20-26(23(3)28-31)19-30(21-27-10-7-16-32-27)17-24-11-14-29(15-12-24)18-25-9-6-5-8-22(25)2/h5-6,8-9,20,24,27H,4,7,10-19,21H2,1-3H3
• InChIKey: BOZTYSDTRWVXGT-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)(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(3-methyl-1-propylpyrazol-4-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-methylbenzyl)-4-piperidinyl]-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7379582
• LogD (pH = 7.4): 1.2785364
• Log P: 4.4970937
• 摩尔折射率: 145.5458 cm^3
• 极化性: 51.949535 Å^3
• 极化表面积: 33.53 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: 4.96
• LOG S: -3.92
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8