N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 642625
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C24H38N4O2/c1-26(18-24(19-29)9-4-10-24)23(30)21-6-3-12-28(17-21)22-7-13-27(14-8-22)16-20-5-2-11-25-15-20/h2,5,11,15,21-22,29H,3-4,6-10,12-14,16-19H2,1H3
• InChIKey: XMBHUAPACZLYPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.07054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6823893
• LogD (pH = 7.4): -1.8214549
• Log P: 0.91557956
• 摩尔折射率: 120.4542 cm^3
• 极化性: 47.111515 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: 0.72
• LOG S: -1.54
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7