2-(3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenoxy)acetamide

• ChemBase编号: 848515
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1CCC(C(N2CCCC2)C)CC1)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C20H29N3O3/c1-15(22-9-2-3-10-22)16-7-11-23(12-8-16)20(25)17-5-4-6-18(13-17)26-14-19(21)24/h4-6,13,15-16H,2-3,7-12,14H2,1H3,(H2,21,24)
• InChIKey: VDUXQKIDBDISEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenoxy)acetamide
• 别名: 2-[3-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.112136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3933163
• LogD (pH = 7.4): -1.8577812
• Log P: 1.094387
• 摩尔折射率: 101.5287 cm^3
• 极化性: 39.05879 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.91
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6