{[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(6-methylpyridin-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 854984
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1c(CN(Cc2ccncc2)CC2CCN(CC2)CCOC)cccc1C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc(n1)C)Cc1ccncc1
• InChI: InChI=1S/C22H32N4O/c1-19-4-3-5-22(24-19)18-26(16-20-6-10-23-11-7-20)17-21-8-12-25(13-9-21)14-15-27-2/h3-7,10-11,21H,8-9,12-18H2,1-2H3
• InChIKey: NZZOMUMJTXCWSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(6-methylpyridin-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(6-methylpyridin-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[(6-methyl-2-pyridinyl)methyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.304776
• LogD (pH = 7.4): -0.163548
• Log P: 1.8570442
• 摩尔折射率: 110.2814 cm^3
• 极化性: 43.17717 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: 1.97
• LOG S: -0.88
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8