N-(2,4-dimethoxyphenyl)-3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]propanamide

• ChemBase编号: 745055
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: N1(C2Cc3c(CC2)cccc3)CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H34N2O3/c1-30-23-10-11-24(25(18-23)31-2)27-26(29)12-7-19-13-15-28(16-14-19)22-9-8-20-5-3-4-6-21(20)17-22/h3-6,10-11,18-19,22H,7-9,12-17H2,1-2H3,(H,27,29)
• InChIKey: VSHPNLNGLHGVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-[1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.8102665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1034118
• LogD (pH = 7.4): 1.9207706
• Log P: 4.572768
• 摩尔折射率: 125.6982 cm^3
• 极化性: 48.172676 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.36
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5