N-[(5-methylfuran-2-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 596048
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(CC(C(=O)NCc2oc(cc2)C)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H35N3O2/c1-20-9-10-24(30-20)18-26-25(29)22-8-5-14-28(19-22)23-12-16-27(17-13-23)15-11-21-6-3-2-4-7-21/h2-4,6-7,9-10,22-23H,5,8,11-19H2,1H3,(H,26,29)
• InChIKey: FHOYVOMGUMPNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[(5-methyl-2-furyl)methyl]-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5467541
• LogD (pH = 7.4): -0.14439121
• Log P: 2.8601425
• 摩尔折射率: 121.9068 cm^3
• 极化性: 47.06564 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.932954

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.22
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7