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

• ChemBase编号: 553466
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: N1(Cc2cnccc2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H26ClN3O2/c1-27-20-8-7-18(12-19(20)22)24-21(26)9-6-16-5-3-11-25(14-16)15-17-4-2-10-23-13-17/h2,4,7-8,10,12-13,16H,3,5-6,9,11,14-15H2,1H3,(H,24,26)
• InChIKey: YGUGVDPYXMLFQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-[1-(3-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): 0.48477125
• LogD (pH = 7.4): 2.2359989
• Log P: 3.36188
• 摩尔折射率: 109.4701 cm^3
• 极化性: 41.991943 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: -4.13
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6