1-{4-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 465473
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: N1(C(=O)c2cc(c(OC3CCN(C(=O)C)CC3)cc2)OC)Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H28N2O4/c1-17(27)25-13-10-21(11-14-25)30-22-8-7-19(15-23(22)29-2)24(28)26-12-9-18-5-3-4-6-20(18)16-26/h3-8,15,21H,9-14,16H2,1-2H3
• InChIKey: VASBQSYORIPQQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methoxyphenoxy]piperidin-1-yl}ethanone
• 别名: 2-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-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): 1.9739577
• LogD (pH = 7.4): 1.9739578
• Log P: 1.9739578
• 摩尔折射率: 115.5007 cm^3
• 极化性: 44.113583 Å^3
• 极化表面积: 59.08 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: 1.64
• LOG S: -3.48
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3