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

• ChemBase编号: 406615
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H38N4O2/c1-30-19-24(10-2-3-11-24)26-23(29)21-5-4-14-28(18-21)22-8-15-27(16-9-22)17-20-6-12-25-13-7-20/h6-7,12-13,21-22H,2-5,8-11,14-19H2,1H3,(H,26,29)
• InChIKey: XBIKDXICJMCTDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0754414
• LogD (pH = 7.4): -1.008542
• Log P: 1.601023
• 摩尔折射率: 120.188 cm^3
• 极化性: 47.18434 Å^3
• 极化表面积: 57.7 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: 1.27
• LOG S: -2.01
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7