3-(azocan-1-yl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 733553
• 分子式: C19H37N3O2
• 平均质量: 339.51598
• 单一同位素质量: 339.28857744
• SMILES: C(=O)(N(C1CCN(CC1)C)CCOC)CCN1CCCCCCC1
• Canonical SMILES: COCCN(C(=O)CCN1CCCCCCC1)C1CCN(CC1)C
• InChI: InChI=1S/C19H37N3O2/c1-20-13-8-18(9-14-20)22(16-17-24-2)19(23)10-15-21-11-6-4-3-5-7-12-21/h18H,3-17H2,1-2H3
• InChIKey: TWWZWLLLZPNDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-azocan-1-yl-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.0334477
• LogD (pH = 7.4): -2.3108132
• Log P: 1.2649091
• 摩尔折射率: 100.2263 cm^3
• 极化性: 39.219753 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.55
• LOG S: -3.85
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7