N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-amine

• ChemBase编号: 670455
• 分子式: C30H32N6O
• 平均质量: 492.61468
• 单一同位素质量: 492.26375967
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4[nH]c(nn4)c4ccccc4)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C30H32N6O/c37-30(36-17-14-22-6-4-5-9-25(22)21-36)24-10-12-27(13-11-24)35-18-15-26(16-19-35)31-20-28-32-29(34-33-28)23-7-2-1-3-8-23/h1-13,26,31H,14-21H2,(H,32,33,34)
• InChIKey: JDVYHUWDSWNFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-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-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
• 别名: 1-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 9.438452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1476752
• LogD (pH = 7.4): 2.8170733
• Log P: 3.1865437
• 摩尔折射率: 159.6492 cm^3
• 极化性: 56.34859 Å^3
• 极化表面积: 77.15 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: 4
• 质子供体: 2
• Log P: 3.85
• LOG S: -7.1
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6