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

• ChemBase编号: 424316
• 分子式: C29H34N4O
• 平均质量: 454.60646
• 单一同位素质量: 454.27326173
• SMILES: N1(C(=O)c2ccc(N3CCC(NC(Cc4ncccc4)C)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: CC(Cc1ccccn1)NC1CCN(CC1)c1ccc(cc1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H34N4O/c1-22(20-27-8-4-5-16-30-27)31-26-14-18-32(19-15-26)28-11-9-24(10-12-28)29(34)33-17-13-23-6-2-3-7-25(23)21-33/h2-12,16,22,26,31H,13-15,17-21H2,1H3
• InChIKey: YQCNODIIHJWFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-yl)propan-2-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-(pyridin-2-yl)propan-2-yl]piperidin-4-amine
• 别名: 1-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-N-[1-methyl-2-(2-pyridinyl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8041368
• LogD (pH = 7.4): 1.5786232
• Log P: 4.029262
• 摩尔折射率: 138.4887 cm^3
• 极化性: 52.860428 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -6.1
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6