1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 369853
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-16(2)22-24(17(15)3)11-8-20(25)23-10-5-7-19(13-23)26-14-18-6-4-9-21-12-18/h4,6,9,12,19H,5,7-8,10-11,13-14H2,1-3H3
• InChIKey: GYMKNRKHONRVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-3-(trimethylpyrazol-1-yl)propan-1-one
• 别名: 3-[({1-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4634094
• LogD (pH = 7.4): 1.5253947
• Log P: 1.526254
• 摩尔折射率: 112.8538 cm^3
• 极化性: 38.86339 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.24
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6