(2S)-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 784241
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1([C@H](C(=O)N(Cc2c(C)cccc2)CCOC)CCC1)C1CCNCC1
• Canonical SMILES: COCCN(C(=O)[C@@H]1CCCN1C1CCNCC1)Cc1ccccc1C
• InChI: InChI=1S/C21H33N3O2/c1-17-6-3-4-7-18(17)16-23(14-15-26-2)21(25)20-8-5-13-24(20)19-9-11-22-12-10-19/h3-4,6-7,19-20,22H,5,8-16H2,1-2H3/t20-/m0/s1
• InChIKey: FETNVNUYFWRNRF-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: N-(2-methoxyethyl)-N-(2-methylbenzyl)-1-piperidin-4-yl-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0319555
• LogD (pH = 7.4): -1.1046673
• Log P: 1.7609932
• 摩尔折射率: 105.8283 cm^3
• 极化性: 41.37212 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.68
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7