N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 594612
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(CO)CCCC1)CCNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c25-17-20-6-2-5-14-24(20)15-11-22-21(26)19-9-7-18(8-10-19)16-23-12-3-1-4-13-23/h7-10,20,25H,1-6,11-17H2,(H,22,26)
• InChIKey: MUDJGEFCLDRLBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.703968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.626463
• LogD (pH = 7.4): -0.23983437
• Log P: 2.0780008
• 摩尔折射率: 106.8414 cm^3
• 极化性: 41.154053 Å^3
• 极化表面积: 55.81 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: 1.96
• LOG S: -3.5
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7