1-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 385170
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1c(onc1CC1CCN(C(=O)CN2CCN(CCC2)C)CC1)C1CC1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C19H31N5O2/c1-22-7-2-8-23(12-11-22)14-18(25)24-9-5-15(6-10-24)13-17-20-19(26-21-17)16-3-4-16/h15-16H,2-14H2,1H3
• InChIKey: RSIIVVQHEUXYAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: 1-(2-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1206477
• LogD (pH = 7.4): -0.34074292
• Log P: 0.9483683
• 摩尔折射率: 102.0555 cm^3
• 极化性: 38.679817 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.35
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5