3-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 831488
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: N1(C(=O)CCN2CCC(C(c3sccc3)O)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N2O2S/c25-21(24-14-9-17-4-1-2-5-19(17)16-24)10-13-23-11-7-18(8-12-23)22(26)20-6-3-15-27-20/h1-6,15,18,22,26H,7-14,16H2
• InChIKey: LXDONXBVSDMVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2518717
• LogD (pH = 7.4): 1.4481714
• Log P: 2.7857184
• 摩尔折射率: 110.0249 cm^3
• 极化性: 42.560215 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.02
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5