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

• ChemBase编号: 601659
• 分子式: C20H27N3
• 平均质量: 309.44848
• 单一同位素质量: 309.22049788
• SMILES: N1(Cc2nc(ccc2)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H27N3/c1-15-9-10-18(12-16(15)2)22-20-8-5-11-23(14-20)13-19-7-4-6-17(3)21-19/h4,6-7,9-10,12,20,22H,5,8,11,13-14H2,1-3H3
• InChIKey: PJKOXLXTLPTDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-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): 1.3879998
• LogD (pH = 7.4): 3.121404
• Log P: 3.6767185
• 摩尔折射率: 98.0895 cm^3
• 极化性: 37.34889 Å^3
• 极化表面积: 28.16 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: 4.13
• LOG S: -4.52
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4