1-(1-methylcyclopropanecarbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase编号: 860757
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(C(=O)C2(CC2)C)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H28N2O/c1-14(2)15-6-8-16(9-7-15)20-17-5-4-12-21(13-17)18(22)19(3)10-11-19/h6-9,14,17,20H,4-5,10-13H2,1-3H3
• InChIKey: ZEGMDXWDOPYGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylcyclopropanecarbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC传统名: N-(4-isopropylphenyl)-1-(1-methylcyclopropanecarbonyl)piperidin-3-amine
• 别名: N-(4-isopropylphenyl)-1-[(1-methylcyclopropyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.642576
• LogD (pH = 7.4): 3.7366054
• Log P: 3.737947
• 摩尔折射率: 91.8443 cm^3
• 极化性: 35.089676 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.5
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3