2-amino-2-methyl-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one

• ChemBase编号: 749409
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(C(=O)C(N)(C)C)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H29N3O/c1-13(2)14-7-9-15(10-8-14)20-16-6-5-11-21(12-16)17(22)18(3,4)19/h7-10,13,16,20H,5-6,11-12,19H2,1-4H3
• InChIKey: KZEVFZILXDYBOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-amino-1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2-methylpropan-1-one
• 别名: 1-(2-amino-2-methylpropanoyl)-N-(4-isopropylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.395603
• LogD (pH = 7.4): 1.2251365
• Log P: 2.4795368
• 摩尔折射率: 92.511 cm^3
• 极化性: 35.503613 Å^3
• 极化表面积: 58.36 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: 2
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.72
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4