N,1-dimethyl-N-[2-(oxan-4-yl)ethyl]piperidin-4-amine

• ChemBase编号: 343770
• 分子式: C14H28N2O
• 平均质量: 240.38492
• 单一同位素质量: 240.22016353
• SMILES: N1(CCC(N(CCC2CCOCC2)C)CC1)C
• Canonical SMILES: CN1CCC(CC1)N(CCC1CCOCC1)C
• InChI: InChI=1S/C14H28N2O/c1-15-8-4-14(5-9-15)16(2)10-3-13-6-11-17-12-7-13/h13-14H,3-12H2,1-2H3
• InChIKey: CMYCJOVGYWRHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-(oxan-4-yl)ethyl]piperidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[2-(oxan-4-yl)ethyl]piperidin-4-amine
• 别名: N,1-dimethyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.1608887
• LogD (pH = 7.4): -2.2521446
• Log P: 1.0053774
• 摩尔折射率: 73.4107 cm^3
• 极化性: 28.812555 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.86
• LOG S: -0.68
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4