4-{1-[(1-ethyl-3-methylpiperidin-3-yl)methyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 441248
• 分子式: C18H35N3S
• 平均质量: 325.5556
• 单一同位素质量: 325.25516914
• SMILES: N1(C2CCN(CC3(CN(CCC3)CC)C)CC2)CCSCC1
• Canonical SMILES: CCN1CCCC(C1)(C)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H35N3S/c1-3-19-8-4-7-18(2,15-19)16-20-9-5-17(6-10-20)21-11-13-22-14-12-21/h17H,3-16H2,1-2H3
• InChIKey: UVPZAGKPHUWUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-ethyl-3-methylpiperidin-3-yl)methyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[(1-ethyl-3-methylpiperidin-3-yl)methyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(1-ethyl-3-methyl-3-piperidinyl)methyl]-4-piperidinyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.55287
• LogD (pH = 7.4): -2.119816
• Log P: 1.9562575
• 摩尔折射率: 100.0611 cm^3
• 极化性: 39.367374 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -0.55
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3