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

• ChemBase编号: 715267
• 分子式: C17H25ClN2OS
• 平均质量: 340.9112
• 单一同位素质量: 340.13761211
• SMILES: s1c(ccc1CN1CCC(CCC(=O)N2CCCC2)CC1)Cl
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C17H25ClN2OS/c18-16-5-4-15(22-16)13-19-11-7-14(8-12-19)3-6-17(21)20-9-1-2-10-20/h4-5,14H,1-3,6-13H2
• InChIKey: MZCDTSUZSKRXDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.76249087
• LogD (pH = 7.4): 2.5357342
• Log P: 3.3500524
• 摩尔折射率: 92.1699 cm^3
• 极化性: 36.12846 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.35
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5