[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)[(1-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 352452
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: n1(ncc(c1)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H38N4O/c1-2-9-25(10-3-1)30-20-23(17-27-30)19-28(21-26-11-6-16-31-26)18-22-12-14-29(15-13-22)24-7-4-5-8-24/h1-3,9-10,17,20,22,24,26H,4-8,11-16,18-19,21H2
• InChIKey: ANBLQTJGLRHWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)[(1-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)[(1-phenylpyrazol-4-yl)methyl]amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9871631
• LogD (pH = 7.4): 0.51682454
• Log P: 4.261159
• 摩尔折射率: 127.8994 cm^3
• 极化性: 50.30604 Å^3
• 极化表面积: 33.53 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: 4.77
• LOG S: -3.85
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8