3-chloro-4-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

• ChemBase编号: 540901
• 分子式: C20H29ClN2O3S2
• 平均质量: 445.03886
• 单一同位素质量: 444.13081248
• SMILES: N1(C2CSCCSC2)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C20H29ClN2O3S2/c1-25-9-6-22-20(24)15-2-3-19(18(21)12-15)26-17-4-7-23(8-5-17)16-13-27-10-11-28-14-16/h2-3,12,16-17H,4-11,13-14H2,1H3,(H,22,24)
• InChIKey: RUFMTXZEXIUSRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-{[1-(1,4-dithiepan-6-yl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61707866
• LogD (pH = 7.4): 1.0798638
• Log P: 2.4273758
• 摩尔折射率: 120.1551 cm^3
• 极化性: 46.571407 Å^3
• 极化表面积: 50.8 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: 2.75
• LOG S: -5.33
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6