1-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 620162
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H33N5O2/c1-29-14-10-23-22(28)17-5-4-11-27(15-17)18-8-12-26(13-9-18)16-21-24-19-6-2-3-7-20(19)25-21/h2-3,6-7,17-18H,4-5,8-16H2,1H3,(H,23,28)(H,24,25)
• InChIKey: NDOXLLBTRZIZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(1H-benzimidazol-2-ylmethyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.499395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9594421
• LogD (pH = 7.4): -1.771598
• Log P: 0.73778546
• 摩尔折射率: 114.2796 cm^3
• 极化性: 45.767723 Å^3
• 极化表面积: 73.49 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: 2
• Log P: 1.73
• LOG S: -3.59
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 7