N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 789168
• 分子式: C19H21ClN2O3S
• 平均质量: 392.89964
• 单一同位素质量: 392.09614122
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C19H21ClN2O3S/c20-14-5-3-13(4-6-14)10-22-7-1-2-15(11-22)21-19(23)18-17-16(12-26-18)24-8-9-25-17/h3-6,12,15H,1-2,7-11H2,(H,21,23)
• InChIKey: YQZVHGDQGBODIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.579834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9810104
• LogD (pH = 7.4): 3.1917853
• Log P: 3.286303
• 摩尔折射率: 102.5281 cm^3
• 极化性: 39.47881 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.54
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4