[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl](1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 702716
• 分子式: C22H38N4S
• 平均质量: 390.62892
• 单一同位素质量: 390.28171824
• SMILES: N1(CC(CN(Cc2ncsc2)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: C1CCN(CC1)CCN(Cc1cscn1)CC1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C22H38N4S/c1-4-10-24(11-5-1)13-14-25(17-21-18-27-19-23-21)15-20-7-6-12-26(16-20)22-8-2-3-9-22/h18-20,22H,1-17H2
• InChIKey: GTQRHILEUOKADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl](1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl](1,3-thiazol-4-ylmethyl)amine
• 别名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-piperidin-1-yl-N-(1,3-thiazol-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2233148
• LogD (pH = 7.4): -0.95342153
• Log P: 3.4075835
• 摩尔折射率: 116.0315 cm^3
• 极化性: 45.490685 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.17
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8