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

• ChemBase编号: 771985
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: c1(C(=O)N[C@H](C(=O)N)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N[C@H](C(=O)N)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H31N3O4/c1-14(20(22)25)23-21(26)18-13-17(27-2)7-8-19(18)28-16-9-11-24(12-10-16)15-5-3-4-6-15/h7-8,13-16H,3-6,9-12H2,1-2H3,(H2,22,25)(H,23,26)/t14-/m0/s1
• InChIKey: BJWRPPVMPRWRMY-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)propanamide
• IUPAC传统名: (2S)-2-({2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)propanamide
• 别名: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.764749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0193498
• LogD (pH = 7.4): -0.69882375
• Log P: 1.3535326
• 摩尔折射率: 107.2245 cm^3
• 极化性: 41.59088 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.67
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6