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

• ChemBase编号: 630928
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCCN(C)C)cc1
• Canonical SMILES: CN(CCNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-22(2)10-7-20-18-4-3-16(15-21-18)19(25)24-8-5-17(6-9-24)23-11-13-26-14-12-23/h3-4,15,17H,5-14H2,1-2H3,(H,20,21)
• InChIKey: HTXGYGUSIQPQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-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}ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.024674
• LogD (pH = 7.4): -1.732178
• Log P: -0.05224833
• 摩尔折射率: 105.8249 cm^3
• 极化性: 39.634598 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.0
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6