1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 644597
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1c(noc1C1CCCC1)CN1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H29N5O2/c1-25-12-11-24-10-8-20-18(24)16-7-4-9-23(13-16)14-17-21-19(26-22-17)15-5-2-3-6-15/h8,10,15-16H,2-7,9,11-14H2,1H3
• InChIKey: BCKFAJNWHJYSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• 别名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78359216
• LogD (pH = 7.4): 2.3388817
• Log P: 2.4922616
• 摩尔折射率: 100.7473 cm^3
• 极化性: 38.169773 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.42
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7