4-{1-[1-(cyclobutylmethyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 426417
• 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)CC2CCC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C20H35N3O2/c24-20(22-11-13-25-14-12-22)18-5-2-8-23(16-18)19-6-9-21(10-7-19)15-17-3-1-4-17/h17-19H,1-16H2
• InChIKey: SLTBXHPXKHPSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(cyclobutylmethyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(cyclobutylmethyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(cyclobutylmethyl)-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): -4.736051
• LogD (pH = 7.4): -2.3455772
• Log P: 1.0930487
• 摩尔折射率: 100.9002 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.77
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4