ethyl 4-(cyclopropylmethyl)-1-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}piperidine-4-carboxylate

• ChemBase编号: 643290
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CSc1nc2c([nH]1)ccc(c2)C)CC1CC1
• InChI: InChI=1S/C22H29N3O3S/c1-3-28-20(27)22(13-16-5-6-16)8-10-25(11-9-22)19(26)14-29-21-23-17-7-4-15(2)12-18(17)24-21/h4,7,12,16H,3,5-6,8-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: NJTXXOPKZCYILY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.663235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6853483
• LogD (pH = 7.4): 3.735812
• Log P: 3.7367089
• 摩尔折射率: 114.4387 cm^3
• 极化性: 45.770092 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.92
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6