3-{1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}propanamide

• ChemBase编号: 660602
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)C(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C19H26ClN3O2/c20-16-12-15(6-7-17(16)22-9-1-2-10-22)19(25)23-11-3-4-14(13-23)5-8-18(21)24/h6-7,12,14H,1-5,8-11,13H2,(H2,21,24)
• InChIKey: AJLFRCRBPNQZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-{1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}propanamide
• 别名: 3-{1-[3-chloro-4-(1-pyrrolidinyl)benzoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Log P: 2.3664162
• 摩尔折射率: 101.0074 cm^3
• 极化性: 38.04224 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.815521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3664103
• LogD (pH = 7.4): 2.366416

Provided by Chembridge

• Log P: 1.77
• LOG S: -3.37
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1