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

• ChemBase编号: 589076
• 分子式: C27H30N4O
• 平均质量: 426.5533
• 单一同位素质量: 426.2419616
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4cnccc4)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C27H30N4O/c32-27(31-15-11-22-5-1-2-6-24(22)20-31)23-7-9-26(10-8-23)30-16-12-25(13-17-30)29-19-21-4-3-14-28-18-21/h1-10,14,18,25,29H,11-13,15-17,19-20H2
• InChIKey: ZYAGBWVZCIZUHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 1-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-N-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1529195
• LogD (pH = 7.4): 1.3941926
• Log P: 3.2942026
• 摩尔折射率: 129.8927 cm^3
• 极化性: 49.245377 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.58
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5