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

• ChemBase编号: 433759
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCCNC)cc1
• Canonical SMILES: CNCCNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H25N5O2/c1-20-9-10-22-18-5-4-15(13-23-18)19(25)24-11-6-16(7-12-24)26-17-3-2-8-21-14-17/h2-5,8,13-14,16,20H,6-7,9-12H2,1H3,(H,22,23)
• InChIKey: XJEORIDISPQIIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0551312
• LogD (pH = 7.4): -1.903011
• Log P: 0.19093685
• 摩尔折射率: 101.8319 cm^3
• 极化性: 38.31118 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.24
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7