(2S)-2-(methoxymethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 691438
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C19H29N3O2/c1-24-15-17-9-7-13-22(17)19(23)20-18-10-4-3-8-16(18)14-21-11-5-2-6-12-21/h3-4,8,10,17H,2,5-7,9,11-15H2,1H3,(H,20,23)/t17-/m0/s1
• InChIKey: DNRVLKWYZQOVEH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(methoxymethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(methoxymethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
• 别名: (2S)-2-(methoxymethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9257965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26246676
• LogD (pH = 7.4): 1.5017875
• Log P: 2.5351148
• 摩尔折射率: 98.3305 cm^3
• 极化性: 37.356316 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.88
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5