4-(1-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 342952
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnc(nc3)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1cnc(nc1)C
• InChI: InChI=1S/C21H33N5O2/c1-17-22-13-18(14-23-17)15-24-7-4-20(5-8-24)26-6-2-3-19(16-26)21(27)25-9-11-28-12-10-25/h13-14,19-20H,2-12,15-16H2,1H3
• InChIKey: KHLBGUFUEMSOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• 别名: 1'-[(2-methylpyrimidin-5-yl)methyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.1778464
• LogD (pH = 7.4): -2.511753
• Log P: 0.11147714
• 摩尔折射率: 110.2585 cm^3
• 极化性: 42.537315 Å^3
• 极化表面积: 61.8 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: 6
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.4
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4