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

• ChemBase编号: 530960
• 分子式: C22H30ClN3O
• 平均质量: 387.9461
• 单一同位素质量: 387.20774028
• SMILES: N(Cc1ccc(Cl)cc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(cc1)Cl)Cc1ccncc1
• InChI: InChI=1S/C22H30ClN3O/c1-27-15-14-25-12-8-21(9-13-25)18-26(17-20-6-10-24-11-7-20)16-19-2-4-22(23)5-3-19/h2-7,10-11,21H,8-9,12-18H2,1H3
• InChIKey: SCCNXFUWAWXNHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9775503
• LogD (pH = 7.4): 0.16148284
• Log P: 3.4659193
• 摩尔折射率: 113.1738 cm^3
• 极化性: 44.158894 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -1.79
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8