2-(4-chloro-2-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 313918
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: c1(CN2CC(CC3CC3)(CO)CCC2)c(OCC(=O)N)ccc(c1)Cl
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(Cl)ccc1OCC(=O)N)CC1CC1
• InChI: InChI=1S/C19H27ClN2O3/c20-16-4-5-17(25-11-18(21)24)15(8-16)10-22-7-1-6-19(12-22,13-23)9-14-2-3-14/h4-5,8,14,23H,1-3,6-7,9-13H2,(H2,21,24)
• InChIKey: VJYNICIILXBYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(4-chloro-2-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(4-chloro-2-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.546654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22066253
• LogD (pH = 7.4): 1.5103027
• Log P: 2.057056
• 摩尔折射率: 98.5103 cm^3
• 极化性: 38.713257 Å^3
• 极化表面积: 75.79 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: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.76
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 8