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

• ChemBase编号: 834808
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(cn(nc1)C)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cn1ncc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H36N4O/c1-23-14-19(13-22-23)16-24(17-21-7-4-12-26-21)15-18-8-10-25(11-9-18)20-5-2-3-6-20/h13-14,18,20-21H,2-12,15-17H2,1H3
• InChIKey: LPHQTRGGABHAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-methylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(1-methyl-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): -3.6829643
• LogD (pH = 7.4): -1.1846148
• Log P: 2.6032004
• 摩尔折射率: 118.4411 cm^3
• 极化性: 41.76308 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -1.99
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7