N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 697263
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C19H29N3O2/c23-18-6-10-22(11-7-18)12-9-21-19(24)16-4-1-3-15(13-16)17-5-2-8-20-14-17/h1,3-4,13,17-18,20,23H,2,5-12,14H2,(H,21,24)
• InChIKey: NAPRBQILERSZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.777485
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.841584
• LogD (pH = 7.4): -2.3907378
• Log P: 0.56728494
• 摩尔折射率: 97.1205 cm^3
• 极化性: 37.39321 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 3
• Log P: 0.22
• LOG S: -3.12
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5