N-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 409150
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: N1(Cc2ccncc2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C21H26ClN3O2/c1-27-20-6-5-18(13-19(20)22)24-21(26)7-4-16-3-2-12-25(14-16)15-17-8-10-23-11-9-17/h5-6,8-11,13,16H,2-4,7,12,14-15H2,1H3,(H,24,26)
• InChIKey: PWGREUBXRYSVQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-[1-(4-pyridinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.4262705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41171902
• LogD (pH = 7.4): 2.1465955
• Log P: 3.36188
• 摩尔折射率: 109.4701 cm^3
• 极化性: 41.99169 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.14
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6