methyl 2-({4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)acetate

• ChemBase编号: 490191
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCC(=O)OC)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COC(=O)CNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H30N2O5/c1-26-19-13-15(21(25)22-14-20(24)27-2)7-8-18(19)28-17-9-11-23(12-10-17)16-5-3-4-6-16/h7-8,13,16-17H,3-6,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: UNBWHOYXJFJTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)acetate
• IUPAC传统名: methyl 2-({4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)acetate
• 别名: methyl N-{4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxybenzoyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.627678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6252278
• LogD (pH = 7.4): -0.27838925
• Log P: 1.737605
• 摩尔折射率: 105.6775 cm^3
• 极化性: 41.157394 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: 2.01
• LOG S: -4.3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6