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

• ChemBase编号: 646398
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(cocc1)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cocc1)Cc1ccncc1
• InChI: InChI=1S/C20H29N3O2/c1-24-13-11-22-9-4-19(5-10-22)15-23(16-20-6-12-25-17-20)14-18-2-7-21-8-3-18/h2-3,6-8,12,17,19H,4-5,9-11,13-16H2,1H3
• InChIKey: SUMJFNVVYJIOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: (furan-3-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (3-furylmethyl){[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): -3.8200781
• LogD (pH = 7.4): -0.545057
• Log P: 2.0021203
• 摩尔折射率: 100.8824 cm^3
• 极化性: 39.15672 Å^3
• 极化表面积: 41.74 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: 2.14
• LOG S: -0.21
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8