[(5-cyclopentylthiophen-2-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 829489
• 分子式: C24H41N3S
• 平均质量: 403.66744
• 单一同位素质量: 403.30211933
• SMILES: s1c(ccc1CN(CC1CCN(C2CCN(CC2)C)CC1)CC)C1CCCC1
• Canonical SMILES: CCN(Cc1ccc(s1)C1CCCC1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H41N3S/c1-3-26(19-23-8-9-24(28-23)21-6-4-5-7-21)18-20-10-16-27(17-11-20)22-12-14-25(2)15-13-22/h8-9,20-22H,3-7,10-19H2,1-2H3
• InChIKey: IQZVUJVERHLCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopentylthiophen-2-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(5-cyclopentylthiophen-2-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: N-[(5-cyclopentyl-2-thienyl)methyl]-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.989238
• LogD (pH = 7.4): -0.67120254
• Log P: 4.501405
• 摩尔折射率: 123.4111 cm^3
• 极化性: 48.14799 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 4.52
• LOG S: -3.26
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6