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

• ChemBase编号: 314603
• 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(NCc4ccc(C(=O)OC)cc4)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC1CCN(CC1)c1ccc(cc1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C30H33N3O3/c1-36-30(35)25-8-6-22(7-9-25)20-31-27-15-18-32(19-16-27)28-12-10-24(11-13-28)29(34)33-17-14-23-4-2-3-5-26(23)21-33/h2-13,27,31H,14-21H2,1H3
• InChIKey: SRFIBKASJDVTJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3475757
• LogD (pH = 7.4): 2.471441
• Log P: 4.515352
• 摩尔折射率: 144.0749 cm^3
• 极化性: 54.546413 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: 4.91
• LOG S: -6.91
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6