4-(2-hydroxyethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 699590
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(N1CCN(CC1)CCO)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c24-15-14-21-10-12-23(13-11-21)19(25)20-18-7-3-2-6-17(18)16-22-8-4-1-5-9-22/h2-3,6-7,24H,1,4-5,8-16H2,(H,20,25)
• InChIKey: LMTLQJFDSNUHDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxyethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(2-hydroxyethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]piperazine-1-carboxamide
• 别名: 4-(2-hydroxyethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9451065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8671763
• LogD (pH = 7.4): 0.13754801
• Log P: 1.2735432
• 摩尔折射率: 102.4182 cm^3
• 极化性: 38.81052 Å^3
• 极化表面积: 59.05 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: 2
• Log P: 1.07
• LOG S: -2.64
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 5