4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide

• ChemBase编号: 449658
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C22H29N3O5/c1-16(20-10-15-29-23-20)24(2)22(27)17-4-6-18(7-5-17)30-19-8-12-25(13-9-19)21(26)11-14-28-3/h4-7,10,15-16,19H,8-9,11-14H2,1-3H3
• InChIKey: UTMZLQFPLVDWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC传统名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.169413
• LogD (pH = 7.4): 1.1694133
• Log P: 1.1694133
• 摩尔折射率: 112.2944 cm^3
• 极化性: 42.733818 Å^3
• 极化表面积: 85.11 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: 0
• Log P: 0.49
• LOG S: -2.46
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7