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

• ChemBase编号: 571959
• 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(NCCCN(C)C)cc1
• Canonical SMILES: CN(CCCNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C21H29N5O2/c1-25(2)12-4-11-23-20-7-6-17(15-24-20)21(27)26-13-8-18(9-14-26)28-19-5-3-10-22-16-19/h3,5-7,10,15-16,18H,4,8-9,11-14H2,1-2H3,(H,23,24)
• InChIKey: JWIJSAWWBJAUND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9176497
• LogD (pH = 7.4): -1.3577423
• Log P: 0.6339445
• 摩尔折射率: 111.992 cm^3
• 极化性: 41.990696 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.15
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8