3-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 757799
• 分子式: C26H29F3N4O2
• 平均质量: 486.5292696
• 单一同位素质量: 486.22426085
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3N(Cc4c(C3)cccc4)C)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)C1Cc3ccccc3CN1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C26H29F3N4O2/c1-31-15-18-6-4-3-5-17(18)13-23(31)25(34)32-11-9-20(10-12-32)33-22-8-7-19(26(27,28)29)14-21(22)30-24(33)16-35-2/h3-8,14,20,23H,9-13,15-16H2,1-2H3
• InChIKey: JFIXVEGJVLNREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 3-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}-2-methyl-3,4-dihydro-1H-isoquinoline
• 别名: 3-({4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-benzimidazol-1-yl]-1-piperidinyl}carbonyl)-2-methyl-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): 1.6420523
• LogD (pH = 7.4): 3.1943963
• Log P: 3.4314885
• 摩尔折射率: 127.5518 cm^3
• 极化性: 49.245243 Å^3
• 极化表面积: 50.6 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: 3.52
• LOG S: -4.65
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3