(1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-3-yl)methanamine

• ChemBase编号: 520275
• 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(N2CC(CN)CCC2)cc1
• Canonical SMILES: NCC1CCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H33N5O2/c22-14-17-2-1-7-26(16-17)20-4-3-18(15-23-20)21(27)25-8-5-19(6-9-25)24-10-12-28-13-11-24/h3-4,15,17,19H,1-2,5-14,16,22H2
• InChIKey: QJDAXCBUWXFODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-3-yl)methanamine
• IUPAC传统名: (1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-3-yl)methanamine
• 别名: 1-(1-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}piperidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.707715
• LogD (pH = 7.4): -2.3615143
• Log P: 0.27770814
• 摩尔折射率: 112.1416 cm^3
• 极化性: 42.587788 Å^3
• 极化表面积: 74.93 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: -0.41
• LOG S: -2.98
• 极化表面积: 74.93 Å^2
• 可自由旋转的化学键: 4