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

• ChemBase编号: 748590
• 分子式: C21H32ClN3O2S
• 平均质量: 426.01568
• 单一同位素质量: 425.19037596
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C1CCSCC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C21H32ClN3O2S/c1-24(2)12-9-23-21(26)16-3-4-20(19(22)15-16)27-18-5-10-25(11-6-18)17-7-13-28-14-8-17/h3-4,15,17-18H,5-14H2,1-2H3,(H,23,26)
• InChIKey: ICPUMWMNHGBUKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(thian-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(thian-4-yl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.673981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8202598
• LogD (pH = 7.4): -0.64196837
• Log P: 2.3920465
• 摩尔折射率: 119.2244 cm^3
• 极化性: 46.164017 Å^3
• 极化表面积: 44.81 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: 2.57
• LOG S: -4.24
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6