N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 479811
• 分子式: C19H32N4O4
• 平均质量: 380.48178
• 单一同位素质量: 380.24235552
• SMILES: c1(CC(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)nonc1C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cc1nonc1C)CC1CCCO1
• InChI: InChI=1S/C19H32N4O4/c1-15-18(21-27-20-15)12-19(24)23(14-17-4-3-10-26-17)13-16-5-7-22(8-6-16)9-11-25-2/h16-17H,3-14H2,1-2H3
• InChIKey: GOCNRVYUIWVUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8892744
• LogD (pH = 7.4): -1.224556
• Log P: 0.21648979
• 摩尔折射率: 103.1386 cm^3
• 极化性: 39.38959 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.84
• LOG S: -0.57
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8