1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 481029
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: N1(C(=O)CCc2cscc2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCc1cscc1
• InChI: InChI=1S/C18H22N2O2S/c21-18(4-3-15-7-11-23-14-15)20-9-5-17(6-10-20)22-13-16-2-1-8-19-12-16/h1-2,7-8,11-12,14,17H,3-6,9-10,13H2
• InChIKey: APMIEHSHSZHEPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: 3-[({1-[3-(3-thienyl)propanoyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8842518
• LogD (pH = 7.4): 1.9435756
• Log P: 1.944401
• 摩尔折射率: 91.6192 cm^3
• 极化性: 35.417046 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.33
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6