N-[2-(dimethylamino)ethyl]-N-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 476169
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N(CCN(C)C)C)cc1
• Canonical SMILES: CN(CCN(c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-24(2)13-14-25(3)20-7-6-17(15-23-20)21(27)26-11-8-18(9-12-26)28-19-5-4-10-22-16-19/h4-7,10,15-16,18H,8-9,11-14H2,1-3H3
• InChIKey: KNVXDMOLDOPMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N,N,N'-trimethyl-N'-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)ethane-1,2-diamine

理论计算性质

Provided by Chembridge

• LOG S: -2.62
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 0.73

JChem

• 摩尔折射率: 111.3614 cm^3
• 极化性: 41.990124 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9108644
• LogD (pH = 7.4): -0.13758855
• Log P: 1.2092506