4-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 548664
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H30N4OS/c25-20(17-4-3-9-24(16-17)19-5-1-2-8-21-19)23-10-6-18(7-11-23)22-12-14-26-15-13-22/h1-2,5,8,17-18H,3-4,6-7,9-16H2
• InChIKey: OTFFEBQMVBGMDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(1-pyridin-2-ylpiperidin-3-yl)carbonyl]piperidin-4-yl}thiomorpholine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.48
• 极化表面积: 39.68 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1253774
• LogD (pH = 7.4): 0.4396009
• Log P: 1.7154673
• 摩尔折射率: 109.2979 cm^3
• 极化性: 41.803387 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3