methyl 5-(3-{[(3,5-dimethoxyphenyl)formamido]methyl}piperidin-1-yl)-5-oxopentanoate

• ChemBase编号: 313768
• 分子式: C21H30N2O6
• 平均质量: 406.4727
• 单一同位素质量: 406.21038669
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CNC(=O)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C21H30N2O6/c1-27-17-10-16(11-18(12-17)28-2)21(26)22-13-15-6-5-9-23(14-15)19(24)7-4-8-20(25)29-3/h10-12,15H,4-9,13-14H2,1-3H3,(H,22,26)
• InChIKey: JYQCTJPWTKMOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(3-{[(3,5-dimethoxyphenyl)formamido]methyl}piperidin-1-yl)-5-oxopentanoate
• IUPAC传统名: methyl 5-(3-{[(3,5-dimethoxyphenyl)formamido]methyl}piperidin-1-yl)-5-oxopentanoate
• 别名: methyl 5-(3-{[(3,5-dimethoxybenzoyl)amino]methyl}-1-piperidinyl)-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 14.219591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90340257
• LogD (pH = 7.4): 0.903403
• Log P: 0.90340304
• 摩尔折射率: 107.6644 cm^3
• 极化性: 41.606342 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.26
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 7