4-[(dimethylamino)methyl]-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

• ChemBase编号: 597001
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(CO)CCCC1)CCNC(=O)c1ccc(CN(C)C)cc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C18H29N3O2/c1-20(2)13-15-6-8-16(9-7-15)18(23)19-10-12-21-11-4-3-5-17(21)14-22/h6-9,17,22H,3-5,10-14H2,1-2H3,(H,19,23)
• InChIKey: VJPVVQFXDJXUNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• IUPAC传统名: 4-[(dimethylamino)methyl]-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• 别名: 4-[(dimethylamino)methyl]-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.703992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.272003
• LogD (pH = 7.4): -0.7758083
• Log P: 1.2276347
• 摩尔折射率: 94.6994 cm^3
• 极化性: 36.35618 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.18
• LOG S: -2.54
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7