N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 622931
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1c(noc1)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1nocn1
• InChI: InChI=1S/C18H31N5O2/c1-2-23-9-3-4-16(23)12-19-18(24)6-5-15-7-10-22(11-8-15)13-17-20-14-25-21-17/h14-16H,2-13H2,1H3,(H,19,24)
• InChIKey: LIUVHQSWXKIWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.752412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1327016
• LogD (pH = 7.4): -0.43932846
• Log P: 1.0659953
• 摩尔折射率: 98.9833 cm^3
• 极化性: 37.718124 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.11
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 8