N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 509369
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(C1(CC1)COC)C
• Canonical SMILES: COCC1(CC1)N(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C23H36N4O2/c1-25(23(9-10-23)18-29-2)22(28)20-6-4-12-27(17-20)21-7-13-26(14-8-21)16-19-5-3-11-24-15-19/h3,5,11,15,20-21H,4,6-10,12-14,16-18H2,1-2H3
• InChIKey: IYQRYSKOEDXMNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6679995
• LogD (pH = 7.4): -1.6820394
• Log P: 0.93556166
• 摩尔折射率: 115.8827 cm^3
• 极化性: 45.342163 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 0.44
• LOG S: -1.2
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7