N-[2-(azepan-1-yl)ethyl]-1-(2-hydroxyethyl)-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 374928
• 分子式: C19H37N3O2
• 平均质量: 339.51598
• 单一同位素质量: 339.28857744
• SMILES: C(=O)(C1CN(CCC1)CCO)N(CCN1CCCCCC1)C(C)C
• Canonical SMILES: OCCN1CCCC(C1)C(=O)N(C(C)C)CCN1CCCCCC1
• InChI: InChI=1S/C19H37N3O2/c1-17(2)22(13-12-20-9-5-3-4-6-10-20)19(24)18-8-7-11-21(16-18)14-15-23/h17-18,23H,3-16H2,1-2H3
• InChIKey: JMYYBDSOXZFRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-1-(2-hydroxyethyl)-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-1-(2-hydroxyethyl)-N-isopropylpiperidine-3-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-1-(2-hydroxyethyl)-N-isopropylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.593214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.832046
• LogD (pH = 7.4): -1.5591313
• Log P: 1.4564574
• 摩尔折射率: 100.0534 cm^3
• 极化性: 39.146706 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 3.15
• LOG S: -4.37
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7