N-(4-methoxy-2-methylphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 629261
• 分子式: C22H30N2O5
• 平均质量: 402.484
• 单一同位素质量: 402.21547207
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C22H30N2O5/c1-15-13-18(27-3)7-8-19(15)23-20(25)9-6-17-5-4-10-24(14-17)22(26)21-16(2)28-11-12-29-21/h7-8,13,17H,4-6,9-12,14H2,1-3H3,(H,23,25)
• InChIKey: XZEWFQZWOILNHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7650417
• LogD (pH = 7.4): 1.7650424
• Log P: 1.7650424
• 摩尔折射率: 113.4673 cm^3
• 极化性: 42.50825 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.92
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5