1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 776464
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H36N4O2/c1-33-26-11-5-4-10-25(26)30-17-15-29(16-18-30)24-9-6-13-31(20-24)27(32)21-28-14-12-22-7-2-3-8-23(22)19-28/h2-5,7-8,10-11,24H,6,9,12-21H2,1H3
• InChIKey: MILHGCYBTUIFDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 2-(2-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2120182
• LogD (pH = 7.4): 2.6607885
• Log P: 3.1377015
• 摩尔折射率: 133.8526 cm^3
• 极化性: 51.366573 Å^3
• 极化表面积: 39.26 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: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -2.66
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 4