(2S)-N-[(3-chloro-2-methylphenyl)methyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 373305
• 分子式: C18H26ClN3O
• 平均质量: 335.87154
• 单一同位素质量: 335.17644015
• SMILES: N1([C@H](C(=O)NCc2c(c(Cl)ccc2)C)CCC1)C1CCNCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)NCc1cccc(c1C)Cl
• InChI: InChI=1S/C18H26ClN3O/c1-13-14(4-2-5-16(13)19)12-21-18(23)17-6-3-11-22(17)15-7-9-20-10-8-15/h2,4-5,15,17,20H,3,6-12H2,1H3,(H,21,23)/t17-/m0/s1
• InChIKey: MFADNIKQOMCEQL-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(3-chloro-2-methylphenyl)methyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[(3-chloro-2-methylphenyl)methyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: N-(3-chloro-2-methylbenzyl)-1-piperidin-4-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.852534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.600528
• LogD (pH = 7.4): -0.6758786
• Log P: 2.1883373
• 摩尔折射率: 94.6929 cm^3
• 极化性: 37.011074 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.49
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4