N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 495456
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(CC(CO)(C)C)C
• Canonical SMILES: OCC(CN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C)(C)C
• InChI: InChI=1S/C23H38N4O2/c1-23(2,18-28)17-25(3)22(29)20-7-5-11-27(16-20)21-8-12-26(13-9-21)15-19-6-4-10-24-14-19/h4,6,10,14,20-21,28H,5,7-9,11-13,15-18H2,1-3H3
• InChIKey: TYSPHVSLJCVNKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.087494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6632318
• LogD (pH = 7.4): -1.8022976
• Log P: 0.9347368
• 摩尔折射率: 117.6554 cm^3
• 极化性: 45.99915 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.44
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7