3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(thiophene-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 444201
• 分子式: C21H26ClN3O3S
• 平均质量: 435.96744
• 单一同位素质量: 435.13834039
• SMILES: C(=O)(c1cscc1)N1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)c1cscc1)C
• InChI: InChI=1S/C21H26ClN3O3S/c1-24(2)11-8-23-20(26)15-3-4-19(18(22)13-15)28-17-5-9-25(10-6-17)21(27)16-7-12-29-14-16/h3-4,7,12-14,17H,5-6,8-11H2,1-2H3,(H,23,26)
• InChIKey: SSNHWUNEOOBBRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(thiophene-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(thiophene-3-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(3-thienylcarbonyl)-4-piperidinyl]oxy}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): -0.48688206
• LogD (pH = 7.4): 1.2616946
• Log P: 2.400897
• 摩尔折射率: 116.8188 cm^3
• 极化性: 44.239105 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: 2.35
• LOG S: -4.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6