N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]cyclopent-1-ene-1-carboxamide

• ChemBase编号: 441342
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)C2=CCCC2)CCC1
• Canonical SMILES: O=C(C1=CCCC1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N2O/c23-20(15-6-1-2-7-15)21-18-10-5-11-22(14-18)19-12-16-8-3-4-9-17(16)13-19/h3-4,6,8-9,18-19H,1-2,5,7,10-14H2,(H,21,23)
• InChIKey: XYNBLHPVMWOGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]cyclopent-1-ene-1-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9171715
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.26092926
• LogD (pH = 7.4): 1.9558711
• Log P: 3.3097079
• 摩尔折射率: 94.4174 cm^3
• 极化性: 36.276714 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.6
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3