1-(6-methylpyridine-2-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase编号: 456861
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H27N3O/c1-15(2)17-9-11-18(12-10-17)23-19-7-5-13-24(14-19)21(25)20-8-4-6-16(3)22-20/h4,6,8-12,15,19,23H,5,7,13-14H2,1-3H3
• InChIKey: WWIKCNRGTIBZRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridine-2-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC传统名: N-(4-isopropylphenyl)-1-(6-methylpyridine-2-carbonyl)piperidin-3-amine
• 别名: N-(4-isopropylphenyl)-1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.455294
• LogD (pH = 7.4): 3.554436
• Log P: 3.555859
• 摩尔折射率: 102.6772 cm^3
• 极化性: 38.699303 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.83
• LOG S: -5.07
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3