N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide

• ChemBase编号: 675090
• 分子式: C23H27ClN4O2
• 平均质量: 426.93908
• 单一同位素质量: 426.1822538
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl)cccc2
• InChI: InChI=1S/C23H27ClN4O2/c24-18-9-7-17(8-10-18)14-27-12-3-4-19(15-27)25-23(30)11-13-28-21-6-2-1-5-20(21)26-22(28)16-29/h1-2,5-10,19,29H,3-4,11-16H2,(H,25,30)
• InChIKey: PTGYBHKEOCKVSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.93413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9498778
• LogD (pH = 7.4): 2.507384
• Log P: 2.733453
• 摩尔折射率: 118.1587 cm^3
• 极化性: 47.133583 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.21
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7