4-{1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 759620
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: C(=O)(C1CN(C2CCN(Cc3sccc3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H31N3O2S/c24-20(22-10-12-25-13-11-22)17-3-1-7-23(15-17)18-5-8-21(9-6-18)16-19-4-2-14-26-19/h2,4,14,17-18H,1,3,5-13,15-16H2
• InChIKey: YBXRJANPSRYTEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5794876
• LogD (pH = 7.4): -1.2837493
• Log P: 1.5052572
• 摩尔折射率: 105.8597 cm^3
• 极化性: 41.21429 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: 2.02
• LOG S: -3.68
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4