[(1-cyclopentylpiperidin-4-yl)methyl][(3-methyl-1,2-oxazol-5-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 776346
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: c1(onc(c1)C)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1noc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H35N3O2/c1-17-13-21(26-22-17)16-23(15-20-7-4-12-25-20)14-18-8-10-24(11-9-18)19-5-2-3-6-19/h13,18-20H,2-12,14-16H2,1H3
• InChIKey: DMSQQNALGHGYQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(3-methyl-1,2-oxazol-5-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(3-methyl-1,2-oxazol-5-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentylpiperidin-4-yl)-N-[(3-methylisoxazol-5-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4334555
• LogD (pH = 7.4): -0.9214517
• Log P: 2.591257
• 摩尔折射率: 105.4487 cm^3
• 极化性: 40.933918 Å^3
• 极化表面积: 41.74 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: 2.72
• LOG S: -3.15
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7