[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 772397
• 分子式: C21H34N2OS
• 平均质量: 362.57246
• 单一同位素质量: 362.23918472
• SMILES: N1(CCC(CN(Cc2cscc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccsc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H34N2OS/c1-2-5-20(4-1)23-10-7-18(8-11-23)14-22(15-19-9-13-25-17-19)16-21-6-3-12-24-21/h9,13,17-18,20-21H,1-8,10-12,14-16H2
• InChIKey: BVIVIKHUAJXQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6303358
• LogD (pH = 7.4): -0.24862039
• Log P: 3.9557824
• 摩尔折射率: 106.6435 cm^3
• 极化性: 41.844078 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: 4.36
• LOG S: -2.9
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7