1-ethyl-4-{1-[2-(oxan-2-ylmethoxy)ethyl]piperidin-4-yl}piperazine

• ChemBase编号: 398908
• 分子式: C19H37N3O2
• 平均质量: 339.51598
• 单一同位素质量: 339.28857744
• SMILES: N1(C2CCN(CC2)CCOCC2OCCCC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)CCOCC1CCCCO1
• InChI: InChI=1S/C19H37N3O2/c1-2-20-10-12-22(13-11-20)18-6-8-21(9-7-18)14-16-23-17-19-5-3-4-15-24-19/h18-19H,2-17H2,1H3
• InChIKey: YTWKAFSOAOYWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{1-[2-(oxan-2-ylmethoxy)ethyl]piperidin-4-yl}piperazine
• IUPAC传统名: 1-ethyl-4-{1-[2-(oxan-2-ylmethoxy)ethyl]piperidin-4-yl}piperazine
• 别名: 1-ethyl-4-{1-[2-(tetrahydro-2H-pyran-2-ylmethoxy)ethyl]-4-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.430061
• LogD (pH = 7.4): -1.1374714
• Log P: 1.2370853
• 摩尔折射率: 100.1371 cm^3
• 极化性: 39.503445 Å^3
• 极化表面积: 28.18 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: 0.72
• LOG S: 0.12
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6