(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 314350
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(C(=O)N2CCC(C(N(Cc3cnccc3)C)Cc3ccccc3)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)C(N(Cc1cccnc1)C)Cc1ccccc1
• InChI: InChI=1S/C27H33N3O3/c1-29(19-22-9-6-14-28-18-22)25(17-21-7-4-3-5-8-21)23-12-15-30(16-13-23)27(31)26-11-10-24(33-26)20-32-2/h3-11,14,18,23,25H,12-13,15-17,19-20H2,1-2H3
• InChIKey: RSEDETURJKVGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: (1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-3-ylmethyl)amine
• 别名: (1-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-2-phenylethyl)methyl(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19509393
• LogD (pH = 7.4): 1.0802126
• Log P: 3.1943717
• 摩尔折射率: 130.5279 cm^3
• 极化性: 49.984043 Å^3
• 极化表面积: 58.81 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: 2.4
• LOG S: -3.94
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8