1-(4-{4-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 793118
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(C(=O)c2cc(c(OC3CCN(C(=O)C)CC3)cc2)OC)C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C24H34N2O4/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/h7-8,15,18,20-21H,3-6,9-14,16H2,1-2H3/t18-,20-/m0/s1
• InChIKey: KRWPQGUZFGPLOA-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethanone
• 别名: (4aS*,8aR*)-2-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1373653
• LogD (pH = 7.4): 2.1373656
• Log P: 2.1373656
• 摩尔折射率: 116.1405 cm^3
• 极化性: 44.851906 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: 1.79
• LOG S: -3.89
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3