5-chloro-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine

• ChemBase编号: 770023
• 分子式: C20H29ClN4O
• 平均质量: 376.92346
• 单一同位素质量: 376.20298925
• SMILES: C(=O)(C1CN(C2CCN(c3ncc(cc3)Cl)CC2)CCC1)N1CCCC1
• Canonical SMILES: Clc1ccc(nc1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H29ClN4O/c21-17-5-6-19(22-14-17)23-12-7-18(8-13-23)25-11-3-4-16(15-25)20(26)24-9-1-2-10-24/h5-6,14,16,18H,1-4,7-13,15H2
• InChIKey: UMSALFXCIDXJMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 5-chloro-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine
• 别名: 1'-(5-chloropyridin-2-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0491589
• LogD (pH = 7.4): 0.23195368
• Log P: 2.3641508
• 摩尔折射率: 106.2836 cm^3
• 极化性: 40.615917 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.42
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3