1-(furan-2-ylmethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 726691
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C(=O)(NC(c1cc2c(cc1)CCCC2)C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C23H30N2O2/c1-17(20-9-8-18-5-2-3-6-21(18)15-20)24-23(26)19-10-12-25(13-11-19)16-22-7-4-14-27-22/h4,7-9,14-15,17,19H,2-3,5-6,10-13,16H2,1H3,(H,24,26)
• InChIKey: HDRXDYZCSAOOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[1-(5,6,7,8-tetrahydro-2-naphthalenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.370157
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3266547
• LogD (pH = 7.4): 3.0975122
• Log P: 4.058036
• 摩尔折射率: 108.606 cm^3
• 极化性: 41.84597 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.25
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5