N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 682996
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(onc1CCNC(=O)CCC1N(C)CCCC1)C1CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H30N4O2/c1-22-13-5-4-8-15(22)9-10-17(23)19-12-11-16-20-18(24-21-16)14-6-2-3-7-14/h14-15H,2-13H2,1H3,(H,19,23)
• InChIKey: WPTOPQLAEZGWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.466145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0518548
• LogD (pH = 7.4): 0.32401592
• Log P: 2.4394157
• 摩尔折射率: 94.5389 cm^3
• 极化性: 36.112328 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.06
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7