N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 363747
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H32N4O3/c31-25-15-19(17-30(25)22-6-7-22)16-28-26(32)20-4-8-23(9-5-20)33-24-10-13-29(14-11-24)18-21-3-1-2-12-27-21/h1-5,8-9,12,19,22,24H,6-7,10-11,13-18H2,(H,28,32)
• InChIKey: RSDNVJPXOIQMOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.059656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55941415
• LogD (pH = 7.4): 0.90578264
• Log P: 1.1030289
• 摩尔折射率: 126.2869 cm^3
• 极化性: 48.86169 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.27
• LOG S: -4.13
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8