N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 765568
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: C1(=O)N(CCNC(=O)c2cc(OC3CCN(Cc4ccncc4)CC3)ccc2)CCN1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H29N5O3/c29-22(25-10-14-28-15-11-26-23(28)30)19-2-1-3-21(16-19)31-20-6-12-27(13-7-20)17-18-4-8-24-9-5-18/h1-5,8-9,16,20H,6-7,10-15,17H2,(H,25,29)(H,26,30)
• InChIKey: QCKVFLFPDHAWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.350477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0695329
• LogD (pH = 7.4): -0.3052234
• Log P: 0.38764217
• 摩尔折射率: 118.2978 cm^3
• 极化性: 45.210346 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -4.47
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 8