4-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 707044
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C(=O)(C1CN(C2CCN(Cc3cn(nc3)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H33N5O2/c1-22-14-17(13-21-22)15-23-7-4-19(5-8-23)25-6-2-3-18(16-25)20(26)24-9-11-27-12-10-24/h13-14,18-19H,2-12,15-16H2,1H3
• InChIKey: GUSDSDZOEQVITM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.4586067
• LogD (pH = 7.4): -2.6199663
• Log P: 0.020235939
• 摩尔折射率: 117.8732 cm^3
• 极化性: 41.132473 Å^3
• 极化表面积: 53.84 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: 0
• Log P: 0.29
• LOG S: -3.5
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4