[(2,4-dimethoxy-3-methylphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 372106
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(c(c1OC)C)OC)Cc1ccncc1
• InChI: InChI=1S/C25H37N3O3/c1-20-24(30-3)6-5-23(25(20)31-4)19-28(17-21-7-11-26-12-8-21)18-22-9-13-27(14-10-22)15-16-29-2/h5-8,11-12,22H,9-10,13-19H2,1-4H3
• InChIKey: CCPKKZQIKYWQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-dimethoxy-3-methylphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2,4-dimethoxy-3-methylphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (2,4-dimethoxy-3-methylbenzyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.034512
• LogD (pH = 7.4): 0.26871088
• Log P: 3.0599535
• 摩尔折射率: 126.3366 cm^3
• 极化性: 49.09857 Å^3
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.47
• LOG S: -1.6
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 8