3-chloro-4-[(1-cyclopentanecarbonylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide

• ChemBase编号: 657836
• 分子式: C22H32ClN3O3
• 平均质量: 421.96078
• 单一同位素质量: 421.21321958
• SMILES: N1(C(=O)C2CCCC2)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C22H32ClN3O3/c1-25(2)14-11-24-21(27)17-7-8-20(19(23)15-17)29-18-9-12-26(13-10-18)22(28)16-5-3-4-6-16/h7-8,15-16,18H,3-6,9-14H2,1-2H3,(H,24,27)
• InChIKey: JAVRKNMEGYABIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-cyclopentanecarbonylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-[(1-cyclopentanecarbonylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide
• 别名: 3-chloro-4-{[1-(cyclopentylcarbonyl)-4-piperidinyl]oxy}-N-[2-(dimethylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45256558
• LogD (pH = 7.4): 1.2960117
• Log P: 2.435214
• 摩尔折射率: 115.6437 cm^3
• 极化性: 44.644333 Å^3
• 极化表面积: 61.88 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: 2.22
• LOG S: -4.32
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6