3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 837812
• 分子式: C17H23ClN2O3S
• 平均质量: 370.89412
• 单一同位素质量: 370.11179129
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCOCC3)CC2)sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C17H23ClN2O3S/c18-15-3-2-14(24-15)17(22)20-7-5-13(6-8-20)1-4-16(21)19-9-11-23-12-10-19/h2-3,13H,1,4-12H2
• InChIKey: AXEPIMQYGQJKQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(5-chloro-2-thienyl)carbonyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0823498
• LogD (pH = 7.4): 2.08235
• Log P: 2.08235
• 摩尔折射率: 94.0325 cm^3
• 极化性: 36.40267 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.06
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4