N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxybenzamide

• ChemBase编号: 416771
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(C(=O)NCC2CN(Cc3c(Cl)cncc3)CC2)c(O)cccc1
• Canonical SMILES: Clc1cnccc1CN1CCC(C1)CNC(=O)c1ccccc1O
• InChI: InChI=1S/C18H20ClN3O2/c19-16-10-20-7-5-14(16)12-22-8-6-13(11-22)9-21-18(24)15-3-1-2-4-17(15)23/h1-5,7,10,13,23H,6,8-9,11-12H2,(H,21,24)
• InChIKey: CAWZSVSISHEHGP-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)-2-hydroxybenzamide
• IUPAC传统名: N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxybenzamide
• 别名: N-({1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 8.29674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48560655
• LogD (pH = 7.4): 2.1041589
• Log P: 2.229483
• 摩尔折射率: 94.8438 cm^3
• 极化性: 36.20102 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.21
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5