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

• ChemBase编号: 493542
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H31N5O/c1-24(2)14-11-21-20(26)8-7-16-9-12-25(13-10-16)15-19-22-17-5-3-4-6-18(17)23-19/h3-6,16H,7-15H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: JOSXZRRNFBKKIR-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-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide
• 别名: 3-[1-(1H-benzimidazol-2-ylmethyl)-4-piperidinyl]-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.480948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6436524
• LogD (pH = 7.4): -0.19551766
• Log P: 1.415726
• 摩尔折射率: 105.1342 cm^3
• 极化性: 42.138985 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.03
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 7