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

• ChemBase编号: 399678
• 分子式: C20H36N2O
• 平均质量: 320.51264
• 单一同位素质量: 320.28276378
• SMILES: N1(CCC(CN(CC2OCCC2)C2CCC2)CC1)C1CCCC1
• Canonical SMILES: C1COC(C1)CN(C1CCC1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H36N2O/c1-2-6-18(5-1)21-12-10-17(11-13-21)15-22(19-7-3-8-19)16-20-9-4-14-23-20/h17-20H,1-16H2
• InChIKey: SSIXSTSZBZZJBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -2.23
• 极化表面积: 15.71 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.514637
• LogD (pH = 7.4): -1.6896192
• Log P: 3.3610005
• 摩尔折射率: 96.7373 cm^3
• 极化性: 38.411827 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6