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

• ChemBase编号: 613231
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4nonc4C)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)NCc1nonc1C
• InChI: InChI=1S/C25H29N5O2/c1-18-24(28-32-27-18)16-26-22-11-14-29(15-12-22)23-8-6-20(7-9-23)25(31)30-13-10-19-4-2-3-5-21(19)17-30/h2-9,22,26H,10-17H2,1H3
• InChIKey: HFWCCWKGVODQOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.014579341
• LogD (pH = 7.4): 1.7332523
• Log P: 2.3135624
• 摩尔折射率: 126.4895 cm^3
• 极化性: 46.998333 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.15
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5