3-[1-(1-ethylpiperidine-2-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide

• ChemBase编号: 711380
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCCOC)C1N(CC)CCCC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)C(=O)C1CCCCN1CC
• InChI: InChI=1S/C19H35N3O3/c1-3-21-12-5-4-6-17(21)19(24)22-13-9-16(10-14-22)7-8-18(23)20-11-15-25-2/h16-17H,3-15H2,1-2H3,(H,20,23)
• InChIKey: LDUBWQTWCWTFNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-ethylpiperidine-2-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-[1-(1-ethylpiperidine-2-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
• 别名: 3-{1-[(1-ethyl-2-piperidinyl)carbonyl]-4-piperidinyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.62907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.863666
• LogD (pH = 7.4): -0.0898505
• Log P: 0.8037314
• 摩尔折射率: 99.6446 cm^3
• 极化性: 38.909702 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.69
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6