N,N-dimethyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]aniline

• ChemBase编号: 346720
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H25N3O2/c1-22(2)18-7-3-6-17(13-18)20(24)23-11-8-19(9-12-23)25-15-16-5-4-10-21-14-16/h3-7,10,13-14,19H,8-9,11-12,15H2,1-2H3
• InChIKey: DOFJNKDKUMPGCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]aniline
• 别名: N,N-dimethyl-3-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7798182
• LogD (pH = 7.4): 1.8463508
• Log P: 1.8472689
• 摩尔折射率: 100.2896 cm^3
• 极化性: 37.684147 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 1.38
• LOG S: -1.55
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5