(2-methoxyethyl)(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-2-phenylethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 840559
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: N(C(C1CCN(Cc2oc(cc2)C)CC1)Cc1ccccc1)(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1ccc(o1)C)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C28H37N3O2/c1-23-11-12-27(33-23)22-30-16-13-25(14-17-30)28(20-24-8-4-3-5-9-24)31(18-19-32-2)21-26-10-6-7-15-29-26/h3-12,15,25,28H,13-14,16-22H2,1-2H3
• InChIKey: IAGSMXYLNSAIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-2-phenylethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-2-phenylethyl)(pyridin-2-ylmethyl)amine
• 别名: (2-methoxyethyl)(1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-2-phenylethyl)(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8235013
• LogD (pH = 7.4): 1.5573022
• Log P: 4.276056
• 摩尔折射率: 134.4252 cm^3
• 极化性: 52.306236 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -2.85
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 10