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

• ChemBase编号: 586794
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(CCC(CN(Cc2occc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccco1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H34N2O2/c1-2-6-19(5-1)23-11-9-18(10-12-23)15-22(16-20-7-3-13-24-20)17-21-8-4-14-25-21/h3,7,13,18-19,21H,1-2,4-6,8-12,14-17H2
• InChIKey: BTXGYOZPEIYODY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](furan-2-ylmethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](furan-2-ylmethyl)(oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(2-furylmethyl)-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): -3.1527605
• LogD (pH = 7.4): -0.67763543
• Log P: 3.235587
• 摩尔折射率: 101.9286 cm^3
• 极化性: 40.058052 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: 3.89
• LOG S: -2.54
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7