2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 612089
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H30N4OS/c25-20(19(23-8-1-2-9-23)17-4-3-7-21-16-17)24-10-5-18(6-11-24)22-12-14-26-15-13-22/h3-4,7,16,18-19H,1-2,5-6,8-15H2
• InChIKey: LUCRIMBVBUWWJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 4-{1-[3-pyridinyl(1-pyrrolidinyl)acetyl]-4-piperidinyl}thiomorpholine

理论计算性质

JChem

• Log P: 0.82108164
• 摩尔折射率: 108.2415 cm^3
• 极化性: 42.186207 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.131573
• LogD (pH = 7.4): -0.7651624

Provided by Chembridge

• Log P: 1.42
• LOG S: -1.84
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0