N-(3-hydroxypropyl)-N-methyl-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 567256
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(c1cc(CC2CCNCC2)ccc1)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1cccc(c1)CC1CCNCC1)C
• InChI: InChI=1S/C17H26N2O2/c1-19(10-3-11-20)17(21)16-5-2-4-15(13-16)12-14-6-8-18-9-7-14/h2,4-5,13-14,18,20H,3,6-12H2,1H3
• InChIKey: DYYOUTHPNVDVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N-methyl-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-(3-hydroxypropyl)-N-methyl-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-(3-hydroxypropyl)-N-methyl-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.932525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0408368
• LogD (pH = 7.4): -1.5839268
• Log P: 1.1907295
• 摩尔折射率: 86.1095 cm^3
• 极化性: 32.913116 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.94
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6