4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 492291
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCCc3cc(OC)ccc3)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCCc1cccc(c1)OC
• InChI: InChI=1S/C24H30N2O5/c1-17(27)26-13-10-20(11-14-26)31-22-8-7-19(16-23(22)30-3)24(28)25-12-9-18-5-4-6-21(15-18)29-2/h4-8,15-16,20H,9-14H2,1-3H3,(H,25,28)
• InChIKey: PMWIJXLJCOAYBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.700514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8413829
• LogD (pH = 7.4): 1.8413831
• Log P: 1.8413832
• 摩尔折射率: 118.5126 cm^3
• 极化性: 45.531578 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.59
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6