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

• ChemBase编号: 777417
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(C1CN(C2CCN(Cc3oc(cc3)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H33N3O3/c1-17-4-5-20(27-17)16-22-9-6-19(7-10-22)24-8-2-3-18(15-24)21(25)23-11-13-26-14-12-23/h4-5,18-19H,2-3,6-16H2,1H3
• InChIKey: YQFXXNSEXALBTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.876784
• LogD (pH = 7.4): -1.8118465
• Log P: 0.8521838
• 摩尔折射率: 106.5104 cm^3
• 极化性: 41.19262 Å^3
• 极化表面积: 49.16 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: 1.96
• LOG S: -3.61
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 4