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

• ChemBase编号: 486011
• 分子式: C25H35N3S
• 平均质量: 409.6305
• 单一同位素质量: 409.25516914
• SMILES: N1(CCC(CN(Cc2cnccc2)Cc2ccc(SC)cc2)CC1)C1CCCC1
• Canonical SMILES: CSc1ccc(cc1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H35N3S/c1-29-25-10-8-21(9-11-25)18-27(20-23-5-4-14-26-17-23)19-22-12-15-28(16-13-22)24-6-2-3-7-24/h4-5,8-11,14,17,22,24H,2-3,6-7,12-13,15-16,18-20H2,1H3
• InChIKey: KOEUKDOFPFHJKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4894478
• LogD (pH = 7.4): 0.988384
• Log P: 4.891769
• 摩尔折射率: 126.4976 cm^3
• 极化性: 49.50537 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 4.7
• LOG S: -3.74
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7