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

• ChemBase编号: 545245
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: N1(Cc2nc(ccc2)C)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H29N3/c1-16(2)18-9-11-19(12-10-18)23-21-8-5-13-24(15-21)14-20-7-4-6-17(3)22-20/h4,6-7,9-12,16,21,23H,5,8,13-15H2,1-3H3
• InChIKey: AAWJBBDJRHCICE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6359274
• LogD (pH = 7.4): 3.3621688
• Log P: 3.8948848
• 摩尔折射率: 102.1979 cm^3
• 极化性: 39.274033 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.61
• LOG S: -4.87
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4