2-methyl-3-[3-(piperidin-1-yl)azetidine-1-carbonyl]-N-(pyridin-3-ylmethyl)aniline

• ChemBase编号: 516482
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2c(c(NCc3cnccc3)ccc2)C)CC(C1)N1CCCCC1
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C22H28N4O/c1-17-20(8-5-9-21(17)24-14-18-7-6-10-23-13-18)22(27)26-15-19(16-26)25-11-3-2-4-12-25/h5-10,13,19,24H,2-4,11-12,14-16H2,1H3
• InChIKey: HSVSPKOTPYLXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(piperidin-1-yl)azetidine-1-carbonyl]-N-(pyridin-3-ylmethyl)aniline
• IUPAC传统名: 2-methyl-3-[3-(piperidin-1-yl)azetidine-1-carbonyl]-N-(pyridin-3-ylmethyl)aniline
• 别名: 2-methyl-3-[(3-piperidin-1-ylazetidin-1-yl)carbonyl]-N-(pyridin-3-ylmethyl)aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30265838
• LogD (pH = 7.4): 2.0695627
• Log P: 2.5214913
• 摩尔折射率: 110.4828 cm^3
• 极化性: 41.404114 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.83
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5