N-cyclopropyl-1-{1-[4-(hydroxymethyl)benzoyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 550666
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C22H31N3O3/c26-15-16-3-5-17(6-4-16)22(28)24-12-9-20(10-13-24)25-11-1-2-18(14-25)21(27)23-19-7-8-19/h3-6,18-20,26H,1-2,7-15H2,(H,23,27)
• InChIKey: JOPDZYWULXIHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[4-(hydroxymethyl)benzoyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[4-(hydroxymethyl)benzoyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[4-(hydroxymethyl)benzoyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.815882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7236795
• LogD (pH = 7.4): -1.3840947
• Log P: 0.6420107
• 摩尔折射率: 109.3548 cm^3
• 极化性: 41.95083 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.88
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5