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

• ChemBase编号: 480881
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H30N4O2/c26-21(22-14-17-4-3-13-27-17)8-7-16-9-11-25(12-10-16)15-20-23-18-5-1-2-6-19(18)24-20/h1-2,5-6,16-17H,3-4,7-15H2,(H,22,26)(H,23,24)
• InChIKey: WYISJUKYUJYXGV-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-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-(1H-benzimidazol-2-ylmethyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.480473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3555589
• LogD (pH = 7.4): 1.3440821
• Log P: 1.8156705
• 摩尔折射率: 105.3698 cm^3
• 极化性: 42.3987 Å^3
• 极化表面积: 70.25 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: 2.19
• LOG S: -3.4
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7