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

• ChemBase编号: 412334
• 分子式: C25H37N3O
• 平均质量: 395.58078
• 单一同位素质量: 395.29366282
• SMILES: N(Cc1ccc(cc1)C(C)C)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(cc1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C25H37N3O/c1-21(2)25-6-4-22(5-7-25)18-28(19-23-8-12-26-13-9-23)20-24-10-14-27(15-11-24)16-17-29-3/h4-9,12-13,21,24H,10-11,14-20H2,1-3H3
• InChIKey: FLGYPJTZWIXCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[4-(propan-2-yl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-isopropylphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (4-isopropylbenzyl){[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): -2.438656
• LogD (pH = 7.4): 0.57278496
• Log P: 4.106884
• 摩尔折射率: 122.5598 cm^3
• 极化性: 47.79017 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 4.39
• LOG S: -2.53
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8