N-(1-methylpiperidin-4-yl)-1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-amine

• ChemBase编号: 325703
• 分子式: C27H36N4O
• 平均质量: 432.60094
• 单一同位素质量: 432.28891179
• SMILES: N1(C(=O)c2ccc(N3CCC(NC4CCN(CC4)C)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: CN1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H36N4O/c1-29-15-11-24(12-16-29)28-25-13-18-30(19-14-25)26-8-6-22(7-9-26)27(32)31-17-10-21-4-2-3-5-23(21)20-31/h2-9,24-25,28H,10-20H2,1H3
• InChIKey: RTJJDZBBLGJADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidin-4-amine
• 别名: 1-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-N-(1-methyl-4-piperidinyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2221522
• LogD (pH = 7.4): -0.3845761
• Log P: 2.814208
• 摩尔折射率: 132.8881 cm^3
• 极化性: 50.560097 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.65
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4