N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}propanamide

• ChemBase编号: 735585
• 分子式: C22H28ClN3O2
• 平均质量: 401.92962
• 单一同位素质量: 401.18700483
• SMILES: N1(CCc2ncccc2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)CCc1ccccn1
• InChI: InChI=1S/C22H28ClN3O2/c1-28-21-9-8-19(15-20(21)23)25-22(27)10-7-17-5-4-13-26(16-17)14-11-18-6-2-3-12-24-18/h2-3,6,8-9,12,15,17H,4-5,7,10-11,13-14,16H2,1H3,(H,25,27)
• InChIKey: SYPFMRMEMWROQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-[1-(2-pyridin-2-ylethyl)piperidin-3-yl]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): 0.54204017
• LogD (pH = 7.4): 2.194332
• Log P: 3.6803646
• 摩尔折射率: 113.6473 cm^3
• 极化性: 43.75947 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.79
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8