[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 394807
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: n1(c(CN(CC2OCCC2)CC2CCN(CC2)C2CCCC2)ccc1)c1ncccc1
• Canonical SMILES: C1COC(C1)CN(Cc1cccn1c1ccccn1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H38N4O/c1-2-8-23(7-1)29-16-12-22(13-17-29)19-28(21-25-10-6-18-31-25)20-24-9-5-15-30(24)26-11-3-4-14-27-26/h3-5,9,11,14-15,22-23,25H,1-2,6-8,10,12-13,16-21H2
• InChIKey: OEGOWEPEKPZUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl){[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-{[1-(2-pyridinyl)-1H-pyrrol-2-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): -2.1380432
• LogD (pH = 7.4): 0.26141268
• Log P: 4.4336452
• 摩尔折射率: 137.3242 cm^3
• 极化性: 49.624527 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: 4.45
• LOG S: -2.92
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8