ethyl 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 487824
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nc2c([nH]1)cccc2)CC1CCCCO1
• InChI: InChI=1S/C22H31N3O3/c1-2-27-21(26)22(15-17-7-5-6-14-28-17)10-12-25(13-11-22)16-20-23-18-8-3-4-9-19(18)24-20/h3-4,8-9,17H,2,5-7,10-16H2,1H3,(H,23,24)
• InChIKey: FQTJOOLSWKSTPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1H-benzimidazol-2-ylmethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.480437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7144997
• LogD (pH = 7.4): 2.8822203
• Log P: 2.9670439
• 摩尔折射率: 108.3319 cm^3
• 极化性: 43.793655 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.22
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5