3-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 525326
• 分子式: C22H34N2O2S
• 平均质量: 390.58256
• 单一同位素质量: 390.23409934
• SMILES: s1c(ccc1CN1CCC(CCC(=O)N2CCCC2)CC1)C1OCCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C22H34N2O2S/c25-22(24-12-2-3-13-24)9-6-18-10-14-23(15-11-18)17-19-7-8-21(27-19)20-5-1-4-16-26-20/h7-8,18,20H,1-6,9-17H2
• InChIKey: YSEUGPXATDUROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39074355
• LogD (pH = 7.4): 2.054347
• Log P: 3.498361
• 摩尔折射率: 111.3686 cm^3
• 极化性: 43.365013 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.01
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6