N-[2-(morpholin-4-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 440079
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(c1cc(C2CNCC2)ccc1)NCCN1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1)C1CNCC1)NCCN1CCOCC1
• InChI: InChI=1S/C17H25N3O2/c21-17(19-6-7-20-8-10-22-11-9-20)15-3-1-2-14(12-15)16-4-5-18-13-16/h1-3,12,16,18H,4-11,13H2,(H,19,21)
• InChIKey: DIJGIHSPGXQTTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide
• 别名: N-[2-(4-morpholinyl)ethyl]-3-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.995035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3105965
• LogD (pH = 7.4): -2.4721904
• Log P: 0.58615625
• 摩尔折射率: 87.8697 cm^3
• 极化性: 33.782364 Å^3
• 极化表面积: 53.6 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: -0.47
• LOG S: -2.32
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5