[(1-cyclopentylpiperidin-3-yl)methyl][3-(methylsulfanyl)propyl][2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 638132
• 分子式: C22H43N3S
• 平均质量: 381.66192
• 单一同位素质量: 381.31776939
• SMILES: N1(CC(CN(CCN2CCCCC2)CCCSC)CCC1)C1CCCC1
• Canonical SMILES: CSCCCN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C22H43N3S/c1-26-18-8-14-24(17-16-23-12-5-2-6-13-23)19-21-9-7-15-25(20-21)22-10-3-4-11-22/h21-22H,2-20H2,1H3
• InChIKey: QBWSSKBVFWPISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-3-yl)methyl][3-(methylsulfanyl)propyl][2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-3-yl)methyl][3-(methylsulfanyl)propyl][2-(piperidin-1-yl)ethyl]amine
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-3-(methylthio)-N-[2-(1-piperidinyl)ethyl]-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.868181
• LogD (pH = 7.4): -0.813275
• Log P: 3.951082
• 摩尔折射率: 118.57 cm^3
• 极化性: 46.74909 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 10
• 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: -2.66
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 9