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

• ChemBase编号: 411336
• 分子式: C21H29ClN4O2
• 平均质量: 404.93356
• 单一同位素质量: 404.19790387
• SMILES: C(=O)(c1cc(Cl)cnc1)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29ClN4O2/c22-18-12-17(13-23-14-18)21(28)25-10-5-19(6-11-25)26-9-3-4-16(15-26)20(27)24-7-1-2-8-24/h12-14,16,19H,1-11,15H2
• InChIKey: LMJYIYDBNJPVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-chloro-5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine
• 别名: 1'-[(5-chloropyridin-3-yl)carbonyl]-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): -2.4075272
• LogD (pH = 7.4): -1.0715153
• Log P: 0.9596417
• 摩尔折射率: 110.4133 cm^3
• 极化性: 42.3475 Å^3
• 极化表面积: 56.75 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: 1.39
• LOG S: -3.34
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3