[(1-cyclopentylpiperidin-4-yl)methyl][(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 564243
• 分子式: C24H42N4O
• 平均质量: 402.61648
• 单一同位素质量: 402.33586198
• SMILES: c1(c(nn(c1)CCC)C)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CCCn1nc(c(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C24H42N4O/c1-3-12-28-18-22(20(2)25-28)17-26(19-24-9-6-15-29-24)16-21-10-13-27(14-11-21)23-7-4-5-8-23/h18,21,23-24H,3-17,19H2,1-2H3
• InChIKey: WYYJHSSROOWZPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(3-methyl-1-propylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-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): -2.718632
• LogD (pH = 7.4): -0.22916657
• Log P: 3.613901
• 摩尔折射率: 132.3052 cm^3
• 极化性: 47.21286 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.54
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7