1-(4-{[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 675905
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: N1(C(=O)C)CCC(N(CC2OCCC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN(C1CCN(CC1)C(=O)C)CC1CCCO1)C
• InChI: InChI=1S/C16H31N3O2/c1-14(20)18-8-6-15(7-9-18)19(11-10-17(2)3)13-16-5-4-12-21-16/h15-16H,4-13H2,1-3H3
• InChIKey: YNASXABFAISIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)amino}piperidin-1-yl)ethanone
• 别名: N-(1-acetylpiperidin-4-yl)-N',N'-dimethyl-N-(tetrahydrofuran-2-ylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8629208
• LogD (pH = 7.4): -2.280301
• Log P: -0.11889652
• 摩尔折射率: 85.9842 cm^3
• 极化性: 33.694153 Å^3
• 极化表面积: 36.02 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: 0.002
• LOG S: -2.68
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6