[(1-cyclopentylpiperidin-4-yl)methyl]({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 856477
• 分子式: C28H37N5
• 平均质量: 443.62688
• 单一同位素质量: 443.30489621
• SMILES: n1(nccc1)c1cc(c(CN(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)cc1)C
• Canonical SMILES: Cc1cc(ccc1CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)n1cccn1
• InChI: InChI=1S/C28H37N5/c1-23-18-28(33-15-5-14-30-33)10-9-26(23)22-31(21-25-6-4-13-29-19-25)20-24-11-16-32(17-12-24)27-7-2-3-8-27/h4-6,9-10,13-15,18-19,24,27H,2-3,7-8,11-12,16-17,20-22H2,1H3
• InChIKey: YJLNIOAFFZWILH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[2-methyl-4-(pyrazol-1-yl)phenyl]methyl})(pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6712875
• LogD (pH = 7.4): 0.744483
• Log P: 4.862792
• 摩尔折射率: 137.1416 cm^3
• 极化性: 53.465694 Å^3
• 极化表面积: 37.19 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: 4.64
• LOG S: -4.34
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8