3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 664969
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H27N5O/c28-22(24-15-18-4-3-11-23-14-18)8-7-17-9-12-27(13-10-17)16-21-25-19-5-1-2-6-20(19)26-21/h1-6,11,14,17H,7-10,12-13,15-16H2,(H,24,28)(H,25,26)
• InChIKey: XQFLPWMKUNPWAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(1H-benzimidazol-2-ylmethyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.480436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33988637
• LogD (pH = 7.4): 1.43128
• Log P: 1.9038821
• 摩尔折射率: 109.5708 cm^3
• 极化性: 43.77865 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.6
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7