N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)oxan-4-amine

• ChemBase编号: 840593
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N(Cc1ccncc1)(CC1CCN(CC1)CCOC)C1CCOCC1
• Canonical SMILES: COCCN1CCC(CC1)CN(C1CCOCC1)Cc1ccncc1
• InChI: InChI=1S/C20H33N3O2/c1-24-15-12-22-10-4-19(5-11-22)17-23(20-6-13-25-14-7-20)16-18-2-8-21-9-3-18/h2-3,8-9,19-20H,4-7,10-17H2,1H3
• InChIKey: CDGYVSGRLGSCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)oxan-4-amine
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)oxan-4-amine
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.6076527
• LogD (pH = 7.4): -3.2075965
• Log P: 1.0985876
• 摩尔折射率: 102.2319 cm^3
• 极化性: 40.032146 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: 0.11
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7