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

• ChemBase编号: 551107
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H28N4O2/c24-19(16-3-4-18(21-14-16)20-13-15-1-2-15)23-7-5-17(6-8-23)22-9-11-25-12-10-22/h3-4,14-15,17H,1-2,5-13H2,(H,20,21)
• InChIKey: IQWLZIONRSYJKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3020784
• LogD (pH = 7.4): 0.4056349
• Log P: 0.70968443
• 摩尔折射率: 99.7478 cm^3
• 极化性: 37.381542 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.47
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5