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

• ChemBase编号: 568828
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: C1(C(=O)N(CCCOC)C)CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: COCCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C22H36N4O2/c1-24(12-4-16-28-2)22(27)20-5-3-13-26(18-20)21-8-14-25(15-9-21)17-19-6-10-23-11-7-19/h6-7,10-11,20-21H,3-5,8-9,12-18H2,1-2H3
• InChIKey: PPTGXYIHVSBAIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(3-methoxypropyl)-N-methyl-1'-(pyridin-4-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): -4.081427
• LogD (pH = 7.4): -2.1587858
• Log P: 0.6061881
• 摩尔折射率: 113.6473 cm^3
• 极化性: 44.22939 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 0.66
• LOG S: -1.3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8