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

• ChemBase编号: 646937
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N(Cc1c(OC)cccc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccccc1OC)Cc1ccncc1
• InChI: InChI=1S/C23H33N3O2/c1-27-16-15-25-13-9-21(10-14-25)18-26(17-20-7-11-24-12-8-20)19-22-5-3-4-6-23(22)28-2/h3-8,11-12,21H,9-10,13-19H2,1-2H3
• InChIKey: FPOOGZMANSUZCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.430845
• LogD (pH = 7.4): -0.13600403
• Log P: 2.7042034
• 摩尔折射率: 114.8322 cm^3
• 极化性: 44.82715 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -0.74
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8