4-[1-(1-cyclopentylpiperidin-4-yl)piperidine-3-carbonyl]morpholine

• ChemBase编号: 618448
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: C(=O)(C1CN(C2CCN(CC2)C2CCCC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H35N3O2/c24-20(22-12-14-25-15-13-22)17-4-3-9-23(16-17)19-7-10-21(11-8-19)18-5-1-2-6-18/h17-19H,1-16H2
• InChIKey: BASDYCHIQBLOHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-cyclopentylpiperidin-4-yl)piperidine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(1-cyclopentylpiperidin-4-yl)piperidine-3-carbonyl]morpholine
• 别名: 1'-cyclopentyl-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): -4.546728
• LogD (pH = 7.4): -2.165835
• Log P: 1.2226046
• 摩尔折射率: 100.7704 cm^3
• 极化性: 39.603333 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.81
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3