1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 547610
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1(C(=O)CSc2ncccc2)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)CSc1ccccn1
• InChI: InChI=1S/C17H25N3O2S/c21-17(14-23-16-6-1-3-7-18-16)20-8-4-2-5-15(20)13-19-9-11-22-12-10-19/h1,3,6-7,15H,2,4-5,8-14H2
• InChIKey: RNJXIXGXWVQJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 4-({1-[(2-pyridinylthio)acetyl]-2-piperidinyl}methyl)morpholine

理论计算性质

JChem

• Acid pKa: 18.74449
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49296165
• LogD (pH = 7.4): 1.4488161
• Log P: 1.4955842
• 摩尔折射率: 93.7271 cm^3
• 极化性: 36.561497 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.73
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5