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

• ChemBase编号: 618384
• 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)c1cc(CN(C)C)ccc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cccc(c1)CN(C)C
• InChI: InChI=1S/C18H29N3O2/c1-20(2)13-15-6-5-7-16(12-15)18(23)19-9-11-21-10-4-3-8-17(21)14-22/h5-7,12,17,22H,3-4,8-11,13-14H2,1-2H3,(H,19,23)
• InChIKey: IYYISURFLLHPNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• IUPAC传统名: 3-[(dimethylamino)methyl]-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• 别名: 3-[(dimethylamino)methyl]-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.676678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0054555
• LogD (pH = 7.4): -0.46363857
• Log P: 1.2276347
• 摩尔折射率: 94.6994 cm^3
• 极化性: 36.356228 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