[(1-cyclopentylpiperidin-4-yl)methyl]({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 406618
• 分子式: C24H40N4O2S
• 平均质量: 448.665
• 单一同位素质量: 448.28719754
• SMILES: c1(ncc(s1)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(s1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H40N4O2S/c1-2-5-21(4-1)27-9-7-20(8-10-27)17-26(18-22-6-3-13-30-22)19-23-16-25-24(31-23)28-11-14-29-15-12-28/h16,20-22H,1-15,17-19H2
• InChIKey: RUXHCXURSFTXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7490716
• LogD (pH = 7.4): -0.25132078
• Log P: 3.540366
• 摩尔折射率: 127.5066 cm^3
• 极化性: 49.433224 Å^3
• 极化表面积: 41.07 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: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -1.97
• 极化表面积: 41.07 Å^2
• 可自由旋转的化学键: 8