1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase编号: 566349
• 分子式: C20H21ClFN3O
• 平均质量: 373.8516432
• 单一同位素质量: 373.13571821
• SMILES: c1(C(=O)N2CC(Nc3ccc(F)cc3)CCC2)c(nc2c(c1)CCC2)Cl
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1cc2CCCc2nc1Cl
• InChI: InChI=1S/C20H21ClFN3O/c21-19-17(11-13-3-1-5-18(13)24-19)20(26)25-10-2-4-16(12-25)23-15-8-6-14(22)7-9-15/h6-9,11,16,23H,1-5,10,12H2
• InChIKey: XUVCKSHWFANRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N-(4-fluorophenyl)piperidin-3-amine
• 别名: 1-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-N-(4-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5833192
• LogD (pH = 7.4): 3.641362
• Log P: 3.6421547
• 摩尔折射率: 102.8068 cm^3
• 极化性: 37.757305 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.82
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3