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

• ChemBase编号: 723528
• 分子式: C20H30ClN3O3S
• 平均质量: 427.9885
• 单一同位素质量: 427.16964052
• SMILES: N1(C(=O)CCSC)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C20H30ClN3O3S/c1-23(2)12-9-22-20(26)15-4-5-18(17(21)14-15)27-16-6-10-24(11-7-16)19(25)8-13-28-3/h4-5,14,16H,6-13H2,1-3H3,(H,22,26)
• InChIKey: YUCKIFPAYPGTDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[3-(methylthio)propanoyl]-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): -1.0633552
• LogD (pH = 7.4): 0.68522143
• Log P: 1.8244239
• 摩尔折射率: 116.1237 cm^3
• 极化性: 44.75743 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7