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

• ChemBase编号: 536899
• 分子式: C21H33N3O4S
• 平均质量: 423.56942
• 单一同位素质量: 423.21917755
• SMILES: N1(C(=O)CCSC)CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)Oc1cc(ccc1OC)C(=O)NCCN(C)C
• InChI: InChI=1S/C21H33N3O4S/c1-23(2)13-10-22-21(26)16-5-6-18(27-3)19(15-16)28-17-7-11-24(12-8-17)20(25)9-14-29-4/h5-6,15,17H,7-14H2,1-4H3,(H,22,26)
• InChIKey: TYSGABKIIWNWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-methoxy-3-({1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-methoxy-3-({1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}oxy)benzamide
• 别名: N-[2-(dimethylamino)ethyl]-4-methoxy-3-({1-[3-(methylthio)propanoyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.692813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8250711
• LogD (pH = 7.4): -0.07649449
• Log P: 1.0627079
• 摩尔折射率: 117.7821 cm^3
• 极化性: 45.377193 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.27
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7