2-{1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 374019
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H31N3O3/c1-19-6-5-7-20(2)26(19)32-18-24-16-25(28-33-24)27(31)29-14-11-23(12-15-29)30-13-10-21-8-3-4-9-22(21)17-30/h3-9,16,23H,10-15,17-18H2,1-2H3
• InChIKey: DDGZTCXHHYHDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]-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): 1.2448223
• LogD (pH = 7.4): 2.9232652
• Log P: 4.3264475
• 摩尔折射率: 130.4088 cm^3
• 极化性: 49.106117 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.26
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5