(1-{[methyl({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl})amino]methyl}cyclopropyl)methanol

• ChemBase编号: 514750
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N(CC2(CC2)CO)C)cc1
• Canonical SMILES: OCC1(CC1)CN(c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C21H32N4O3/c1-23(15-21(16-26)6-7-21)19-3-2-17(14-22-19)20(27)25-8-4-18(5-9-25)24-10-12-28-13-11-24/h2-3,14,18,26H,4-13,15-16H2,1H3
• InChIKey: PVYBXDLKXXFBGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0705385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5368102
• LogD (pH = 7.4): 0.13912393
• Log P: 0.44217986
• 摩尔折射率: 110.1554 cm^3
• 极化性: 41.693768 Å^3
• 极化表面积: 69.14 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: -3.2
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6