methyl (2S)-2-phenyl-2-({1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-yl}amino)acetate

• ChemBase编号: 495611
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: N1(C(=O)c2ccc(N3CCC(N[C@H](C(=O)OC)c4ccccc4)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC1CCN(CC1)c1ccc(cc1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C30H33N3O3/c1-36-30(35)28(23-8-3-2-4-9-23)31-26-16-19-32(20-17-26)27-13-11-24(12-14-27)29(34)33-18-15-22-7-5-6-10-25(22)21-33/h2-14,26,28,31H,15-21H2,1H3/t28-/m0/s1
• InChIKey: SQRMQGFHKVKTSP-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-phenyl-2-({1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-yl}amino)acetate
• IUPAC传统名: methyl (2S)-2-({1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl}amino)-2-phenylacetate
• 别名: methyl (2S)-({1-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-4-piperidinyl}amino)(phenyl)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7260098
• LogD (pH = 7.4): 4.3306217
• Log P: 4.3477087
• 摩尔折射率: 142.6486 cm^3
• 极化性: 54.575493 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.65
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6