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

• ChemBase编号: 779569
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: N1(CC(C(=O)NCC2(CO)CCCC2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: OCC1(CCCC1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H38N4O2/c29-19-24(9-1-2-10-24)18-26-23(30)21-6-4-12-28(17-21)22-7-13-27(14-8-22)16-20-5-3-11-25-15-20/h3,5,11,15,21-22,29H,1-2,4,6-10,12-14,16-19H2,(H,26,30)
• InChIKey: JXVIQJGNYJNJAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.017901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4460433
• LogD (pH = 7.4): -1.580544
• Log P: 1.1364721
• 摩尔折射率: 120.1585 cm^3
• 极化性: 47.111515 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 0.98
• LOG S: -1.76
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7