3-(methoxymethyl)-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 432821
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1CC(CC1)COC)Nc1cc(CN2CCCCC2)ccc1
• Canonical SMILES: COCC1CCN(C1)C(=O)Nc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C19H29N3O2/c1-24-15-17-8-11-22(14-17)19(23)20-18-7-5-6-16(12-18)13-21-9-3-2-4-10-21/h5-7,12,17H,2-4,8-11,13-15H2,1H3,(H,20,23)
• InChIKey: JQCDGSACDVOIJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(methoxymethyl)-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-(methoxymethyl)-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.337494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9063083
• LogD (pH = 7.4): 0.7919302
• Log P: 2.1353006
• 摩尔折射率: 98.6695 cm^3
• 极化性: 37.35605 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: 1.3
• LOG S: -2.73
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5