N-[(1-cyclopentylpiperidin-4-yl)methyl]thiolan-3-amine

• ChemBase编号: 540486
• 分子式: C15H28N2S
• 平均质量: 268.46122
• 单一同位素质量: 268.19731991
• SMILES: N1(CCC(CNC2CCSC2)CC1)C1CCCC1
• Canonical SMILES: S1CCC(C1)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C15H28N2S/c1-2-4-15(3-1)17-8-5-13(6-9-17)11-16-14-7-10-18-12-14/h13-16H,1-12H2
• InChIKey: KBAAMLHNGDVWFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]thiolan-3-amine
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]thiolan-3-amine
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]tetrahydrothiophen-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.4287505
• LogD (pH = 7.4): -3.36969
• Log P: 2.2860234
• 摩尔折射率: 81.1174 cm^3
• 极化性: 32.30781 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.13
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4