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

• ChemBase编号: 761334
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCCCN(C)C)cc1
• Canonical SMILES: CN(CCCNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C20H33N5O2/c1-23(2)9-3-8-21-19-5-4-17(16-22-19)20(26)25-10-6-18(7-11-25)24-12-14-27-15-13-24/h4-5,16,18H,3,6-15H2,1-2H3,(H,21,22)
• InChIKey: DLTHIGMCQNMYDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N,N-dimethyl-N'-{5-[(4-morpholin-4-ylpiperidin-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): -5.3594775
• LogD (pH = 7.4): -2.285197
• Log P: 0.0077114087
• 摩尔折射率: 110.6903 cm^3
• 极化性: 41.474377 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 0.16
• LOG S: -3.38
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7