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

• ChemBase编号: 816458
• 分子式: C29H30FN5O
• 平均质量: 483.5798032
• 单一同位素质量: 483.24343883
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4nc5c([nH]4)ccc(c5)F)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CNC1CCN(CC1)c1ccc(cc1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H30FN5O/c30-23-7-10-26-27(17-23)33-28(32-26)18-31-24-12-15-34(16-13-24)25-8-5-21(6-9-25)29(36)35-14-11-20-3-1-2-4-22(20)19-35/h1-10,17,24,31H,11-16,18-19H2,(H,32,33)
• InChIKey: GTEPLHVKXPKIJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.56217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3336722
• LogD (pH = 7.4): 3.0466733
• Log P: 4.0140014
• 摩尔折射率: 140.5035 cm^3
• 极化性: 54.093742 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 4.58
• LOG S: -6.87
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5