2-(4-chloro-1H-pyrazol-1-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 532341
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: n1(ncc(c1)Cl)CC(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Clc1cnn(c1)CC(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23ClN4O/c20-17-11-21-24(13-17)14-19(25)22-9-6-18(7-10-22)23-8-5-15-3-1-2-4-16(15)12-23/h1-4,11,13,18H,5-10,12,14H2
• InChIKey: FWRUKIKUPLMGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
• 别名: 2-{1-[(4-chloro-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2532347
• LogD (pH = 7.4): 0.36853254
• Log P: 1.9147111
• 摩尔折射率: 110.8397 cm^3
• 极化性: 38.242268 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.47
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3