methyl 3-[(2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]propanoate

• ChemBase编号: 504674
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(C(=O)NCCC(=O)OC)c(OC2CCN(Cc3ncccc3)CC2)cccc1
• Canonical SMILES: COC(=O)CCNC(=O)c1ccccc1OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O4/c1-28-21(26)9-13-24-22(27)19-7-2-3-8-20(19)29-18-10-14-25(15-11-18)16-17-6-4-5-12-23-17/h2-8,12,18H,9-11,13-16H2,1H3,(H,24,27)
• InChIKey: GIWFISHWCGHHOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]propanoate
• IUPAC传统名: methyl 3-[(2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]propanoate
• 别名: methyl N-(2-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.130946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2432513
• LogD (pH = 7.4): 1.1880013
• Log P: 1.3658597
• 摩尔折射率: 109.434 cm^3
• 极化性: 42.518223 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.18
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8