N-[(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 468609
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(=O)(c1cnccc1)NCC1CN(Cc2cc(OC3CCCC3)ccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C24H31N3O2/c28-24(21-8-4-12-25-16-21)26-15-20-7-5-13-27(18-20)17-19-6-3-11-23(14-19)29-22-9-1-2-10-22/h3-4,6,8,11-12,14,16,20,22H,1-2,5,7,9-10,13,15,17-18H2,(H,26,28)
• InChIKey: VLPLTQOSFSBCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• 别名: N-({1-[3-(cyclopentyloxy)benzyl]-3-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39308238
• LogD (pH = 7.4): 2.1472492
• Log P: 3.2803571
• 摩尔折射率: 115.5355 cm^3
• 极化性: 44.701813 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.79
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7