(2S)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 485570
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1([C@H](C(=O)NCCOc2c(Cl)cccc2C)CCC1)C1CCNCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-14-4-2-5-16(20)18(14)25-13-11-22-19(24)17-6-3-12-23(17)15-7-9-21-10-8-15/h2,4-5,15,17,21H,3,6-13H2,1H3,(H,22,24)/t17-/m0/s1
• InChIKey: RSZZHZSCZSZQMX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-piperidin-4-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.811148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.634636
• LogD (pH = 7.4): -0.74060625
• Log P: 2.1079137
• 摩尔折射率: 100.6325 cm^3
• 极化性: 39.560642 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.74
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6