N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase编号: 573407
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(c1ccc(CN2CCCC2)cc1)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C20H31N3O2/c24-16-18-4-3-12-23(15-18)13-9-21-20(25)19-7-5-17(6-8-19)14-22-10-1-2-11-22/h5-8,18,24H,1-4,9-16H2,(H,21,25)
• InChIKey: REIVKDPITMPNLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(pyrrolidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(pyrrolidin-1-ylmethyl)benzamide
• 别名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(pyrrolidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.802486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5606155
• LogD (pH = 7.4): -1.2382278
• Log P: 1.233618
• 摩尔折射率: 102.5794 cm^3
• 极化性: 39.31115 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: 0.49
• LOG S: -2.14
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7