N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 587136
• 分子式: C18H26ClN3O
• 平均质量: 335.87154
• 单一同位素质量: 335.17644015
• SMILES: N1(Cc2c(Cl)cncc2)CC(CNC(=O)C2CCCCC2)CC1
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCN(C1)Cc1ccncc1Cl
• InChI: InChI=1S/C18H26ClN3O/c19-17-11-20-8-6-16(17)13-22-9-7-14(12-22)10-21-18(23)15-4-2-1-3-5-15/h6,8,11,14-15H,1-5,7,9-10,12-13H2,(H,21,23)
• InChIKey: PBSLGCUVMSONLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.965671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3585126
• LogD (pH = 7.4): 2.0522208
• Log P: 2.5021303
• 摩尔折射率: 93.3946 cm^3
• 极化性: 36.52895 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.54
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5