methyl 5-[3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase编号: 651810
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C22H32N2O5/c1-28-19-8-3-6-18(14-19)15-23-20(25)12-11-17-7-5-13-24(16-17)21(26)9-4-10-22(27)29-2/h3,6,8,14,17H,4-5,7,9-13,15-16H2,1-2H3,(H,23,25)
• InChIKey: BPBPQZYSRQZZQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-5-oxopentanoate
• 别名: methyl 5-(3-{3-[(3-methoxybenzyl)amino]-3-oxopropyl}-1-piperidinyl)-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.550017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6001587
• LogD (pH = 7.4): 1.600159
• Log P: 1.600159
• 摩尔折射率: 109.7984 cm^3
• 极化性: 42.943546 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.12
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9