ethyl 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 726806
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nc2c([nH]1)cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29N3O3/c1-3-30-23(28)24(16-18-7-6-8-19(15-18)29-2)11-13-27(14-12-24)17-22-25-20-9-4-5-10-21(20)26-22/h4-10,15H,3,11-14,16-17H2,1-2H3,(H,25,26)
• InChIKey: BKNURUUEUWKONP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(1H-benzimidazol-2-ylmethyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.48044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4604242
• LogD (pH = 7.4): 3.717867
• Log P: 3.8265955
• 摩尔折射率: 116.398 cm^3
• 极化性: 46.74503 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -3.65
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5