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

• ChemBase编号: 763000
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(N1CCOCC1)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H33N3O2/c1-18(24-12-14-27-15-13-24)19-7-10-25(11-8-19)22(26)17-23-9-6-20-4-2-3-5-21(20)16-23/h2-5,18-19H,6-17H2,1H3
• InChIKey: WEGOLRFROUYPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(morpholin-4-yl)ethyl]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-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 2-{2-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6294978
• LogD (pH = 7.4): 0.68682194
• Log P: 1.7584053
• 摩尔折射率: 109.3729 cm^3
• 极化性: 42.482002 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.98
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4