N-[2-(furan-2-yl)ethyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 690252
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(CC(C(=O)NCCc2occc2)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCCc1ccco1
• InChI: InChI=1S/C25H35N3O2/c29-25(26-14-10-24-9-5-19-30-24)22-8-4-15-28(20-22)23-12-17-27(18-13-23)16-11-21-6-2-1-3-7-21/h1-3,5-7,9,19,22-23H,4,8,10-18,20H2,(H,26,29)
• InChIKey: MYKVZVAKUWSHTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.504029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6981955
• LogD (pH = 7.4): -0.33277926
• Log P: 2.720541
• 摩尔折射率: 121.6225 cm^3
• 极化性: 47.144356 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.15
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 8