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

• ChemBase编号: 449798
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)C2=CCCCC2)CCC1
• Canonical SMILES: O=C(C1=CCCCC1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N2O/c24-21(16-7-2-1-3-8-16)22-19-11-6-12-23(15-19)20-13-17-9-4-5-10-18(17)14-20/h4-5,7,9-10,19-20H,1-3,6,8,11-15H2,(H,22,24)
• InChIKey: IMSBTPYGXKNHSQ-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]cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]cyclohex-1-ene-1-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.946613
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.70549774
• LogD (pH = 7.4): 2.4004397
• Log P: 3.7542765
• 摩尔折射率: 99.0184 cm^3
• 极化性: 38.121845 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: 3.76
• LOG S: -4.93
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3