N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)oxan-4-amine

• ChemBase编号: 515136
• 分子式: C21H38N2O2
• 平均质量: 350.53862
• 单一同位素质量: 350.29332847
• SMILES: N1(CCC(CN(CC2OCCC2)C2CCOCC2)CC1)C1CCCC1
• Canonical SMILES: O1CCC(CC1)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H38N2O2/c1-2-5-19(4-1)22-11-7-18(8-12-22)16-23(17-21-6-3-13-25-21)20-9-14-24-15-10-20/h18-21H,1-17H2
• InChIKey: CQDCCUNJSCDKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)oxan-4-amine
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)oxan-4-amine
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.54909
• LogD (pH = 7.4): -3.246275
• Log P: 2.4120533
• 摩尔折射率: 103.4006 cm^3
• 极化性: 40.932724 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -1.76
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6