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

• ChemBase编号: 756532
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: C(=O)(C1CN(C2CCN(Cc3ncsc3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1cscn1
• InChI: InChI=1S/C19H30N4O2S/c24-19(22-8-10-25-11-9-22)16-2-1-5-23(12-16)18-3-6-21(7-4-18)13-17-14-26-15-20-17/h14-16,18H,1-13H2
• InChIKey: RHGGWOALMLBISH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.44
• 极化表面积: 48.91 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.369392
• LogD (pH = 7.4): -2.2233768
• Log P: 0.33264056
• 摩尔折射率: 103.656 cm^3
• 极化性: 40.350956 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4