N-methyl-1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-4-amine

• ChemBase编号: 659934
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CCC(CC2)NC)cc1
• Canonical SMILES: CNC1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H33N5O2/c1-22-18-4-8-25(9-5-18)20-3-2-17(16-23-20)21(27)26-10-6-19(7-11-26)24-12-14-28-15-13-24/h2-3,16,18-19,22H,4-15H2,1H3
• InChIKey: NJKCUVQOKVLSDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-4-amine
• IUPAC传统名: N-methyl-1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-4-amine
• 别名: N-methyl-1-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.996739
• LogD (pH = 7.4): -2.8526547
• Log P: 0.20813107
• 摩尔折射率: 112.197 cm^3
• 极化性: 42.58779 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.89
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4