3-{4-[(6-chloropyridin-3-yl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 858909
• 分子式: C17H24ClN5O2
• 平均质量: 365.85776
• 单一同位素质量: 365.16185271
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cn1)CN1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C17H24ClN5O2/c18-15-4-3-13(10-20-15)11-21-6-8-22(9-7-21)16(24)14-2-1-5-23(12-14)17(19)25/h3-4,10,14H,1-2,5-9,11-12H2,(H2,19,25)
• InChIKey: WVJGSDPYJMUOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(6-chloropyridin-3-yl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: 3-{4-[(6-chloropyridin-3-yl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide
• 别名: 3-({4-[(6-chloro-3-pyridinyl)methyl]-1-piperazinyl}carbonyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.820165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18714386
• LogD (pH = 7.4): 0.12521665
• Log P: 0.13108802
• 摩尔折射率: 97.1514 cm^3
• 极化性: 37.129913 Å^3
• 极化表面积: 82.77 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: 1
• Log P: -0.86
• LOG S: -2.44
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 3