6,7-dimethoxy-2-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 490627
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H36N4O2/c1-5-9-28-18(2)21(14-25-28)15-26-10-6-7-22(17-26)27-11-8-19-12-23(29-3)24(30-4)13-20(19)16-27/h12-14,22H,5-11,15-17H2,1-4H3
• InChIKey: TYKCAJPRAXDPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-{1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33702844
• LogD (pH = 7.4): 2.0932174
• Log P: 3.3546224
• 摩尔折射率: 134.0053 cm^3
• 极化性: 47.060246 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.04
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 3