methyl 2-({2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)acetate

• ChemBase编号: 780941
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: c1(C(=O)NCC(=O)OC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H30N2O5/c1-26-17-7-8-19(18(13-17)21(25)22-14-20(24)27-2)28-16-9-11-23(12-10-16)15-5-3-4-6-15/h7-8,13,15-16H,3-6,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: VWOVQSANJCKYBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)acetate
• IUPAC传统名: methyl 2-({2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)acetate
• 别名: methyl N-{2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzoyl}glycinate

理论计算性质

JChem

• Acid pKa: 13.64707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6352959
• LogD (pH = 7.4): -0.31482068
• Log P: 1.737605
• 摩尔折射率: 105.6775 cm^3
• 极化性: 41.157684 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.14
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6