[(1-cyclopentylpiperidin-4-yl)methyl][(4,5-dimethylfuran-2-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 509499
• 分子式: C23H38N2O2
• 平均质量: 374.56002
• 单一同位素质量: 374.29332847
• SMILES: c1(oc(c(c1)C)C)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1oc(cc1C)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H38N2O2/c1-18-14-23(27-19(18)2)17-24(16-22-8-5-13-26-22)15-20-9-11-25(12-10-20)21-6-3-4-7-21/h14,20-22H,3-13,15-17H2,1-2H3
• InChIKey: JEVXKMNVAIWXRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(4,5-dimethylfuran-2-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(4,5-dimethylfuran-2-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(4,5-dimethyl-2-furyl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5077205
• LogD (pH = 7.4): -0.05591984
• Log P: 3.9485698
• 摩尔折射率: 112.1195 cm^3
• 极化性: 43.58876 Å^3
• 极化表面积: 28.85 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: 4.67
• LOG S: -2.88
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7