4-{1-[1-(5-chloropyridin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 478238
• 分子式: C20H29ClN4O2
• 平均质量: 392.92286
• 单一同位素质量: 392.19790387
• SMILES: C(=O)(C1CN(C2CCN(c3ncc(cc3)Cl)CC2)CCC1)N1CCOCC1
• Canonical SMILES: Clc1ccc(nc1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H29ClN4O2/c21-17-3-4-19(22-14-17)23-8-5-18(6-9-23)25-7-1-2-16(15-25)20(26)24-10-12-27-13-11-24/h3-4,14,16,18H,1-2,5-13,15H2
• InChIKey: HHXVIESZZQKLJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6734565
• LogD (pH = 7.4): -0.39234337
• Log P: 1.7398528
• 摩尔折射率: 107.8171 cm^3
• 极化性: 41.325977 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.12
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3