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

• ChemBase编号: 552189
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N(Cc1ccncc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C21H30N4O/c1-26-15-14-24-12-6-21(7-13-24)18-25(16-19-2-8-22-9-3-19)17-20-4-10-23-11-5-20/h2-5,8-11,21H,6-7,12-18H2,1H3
• InChIKey: JHZXWSNMDUZPDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.6429424
• LogD (pH = 7.4): -1.3969612
• Log P: 1.6442022
• 摩尔折射率: 106.2121 cm^3
• 极化性: 41.40925 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -0.48
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8