N-cycloheptyl-3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propanamide

• ChemBase编号: 495058
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(CCC(=O)NC2CCCCCC2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(NC1CCCCCC1)CCN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H33N3O2/c25-21(23-19-7-3-1-2-4-8-19)11-15-24-13-9-20(10-14-24)26-17-18-6-5-12-22-16-18/h5-6,12,16,19-20H,1-4,7-11,13-15,17H2,(H,23,25)
• InChIKey: MFNNDBRUQWJILD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propanamide
• IUPAC传统名: N-cycloheptyl-3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propanamide
• 别名: N-cycloheptyl-3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.919913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.221647
• LogD (pH = 7.4): 0.42424604
• Log P: 2.033725
• 摩尔折射率: 104.0374 cm^3
• 极化性: 40.858986 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.6
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7