[(5-chlorothiophen-2-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 479919
• 分子式: C21H33ClN2OS
• 平均质量: 397.01752
• 单一同位素质量: 396.20021237
• SMILES: s1c(ccc1CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1)Cl
• Canonical SMILES: Clc1ccc(s1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H33ClN2OS/c22-21-8-7-20(26-21)16-23(15-19-6-3-13-25-19)14-17-9-11-24(12-10-17)18-4-1-2-5-18/h7-8,17-19H,1-6,9-16H2
• InChIKey: HJPXAPQFGYCZRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chlorothiophen-2-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(5-chlorothiophen-2-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(5-chloro-2-thienyl)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5789676
• LogD (pH = 7.4): 0.8801238
• Log P: 4.8582625
• 摩尔折射率: 110.3923 cm^3
• 极化性: 43.763298 Å^3
• 极化表面积: 15.71 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: 4.95
• LOG S: -3.2
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7