N-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]benzamide

• ChemBase编号: 492357
• 分子式: C26H31N5O3S
• 平均质量: 493.62104
• 单一同位素质量: 493.21476088
• SMILES: c1(n(ccn1)C)SCCNC1CCN(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCSc1nccn1C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H31N5O3S/c1-30-14-10-28-26(30)35-15-11-27-21-8-12-31(13-9-21)22-5-3-20(4-6-22)25(32)29-17-19-2-7-23-24(16-19)34-18-33-23/h2-7,10,14,16,21,27H,8-9,11-13,15,17-18H2,1H3,(H,29,32)
• InChIKey: YWBXYRAYRRCKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-[4-({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)-1-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.680733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.18244807
• LogD (pH = 7.4): 0.9746245
• Log P: 3.1067793
• 摩尔折射率: 139.3735 cm^3
• 极化性: 53.12356 Å^3
• 极化表面积: 80.65 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: 6
• 质子供体: 2
• Log P: 3.1
• LOG S: -6.26
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 9