3-({1-[4-(morpholin-4-yl)butanoyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 849903
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCCN2CCOCC2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CCCN1CCOCC1
• InChI: InChI=1S/C20H29N3O3/c21-20(25)18-4-1-3-16(14-18)13-17-6-8-23(15-17)19(24)5-2-7-22-9-11-26-12-10-22/h1,3-4,14,17H,2,5-13,15H2,(H2,21,25)
• InChIKey: RCBMJCQATFRNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[4-(morpholin-4-yl)butanoyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[4-(morpholin-4-yl)butanoyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[4-(4-morpholinyl)butanoyl]-3-pyrrolidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.882721
• LogD (pH = 7.4): 0.6045751
• Log P: 0.81551903
• 摩尔折射率: 102.0042 cm^3
• 极化性: 39.073463 Å^3
• 极化表面积: 75.87 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: 0.7
• LOG S: -2.42
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7