N-[3-(1H-indazol-1-yl)propyl]-1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-amine

• ChemBase编号: 579291
• 分子式: C31H35N5O
• 平均质量: 493.6425
• 单一同位素质量: 493.28416077
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCCn3ncc4c3cccc4)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C31H35N5O/c37-31(35-19-14-24-6-1-2-8-27(24)23-35)25-10-12-29(13-11-25)34-20-15-28(16-21-34)32-17-5-18-36-30-9-4-3-7-26(30)22-33-36/h1-4,6-13,22,28,32H,5,14-21,23H2
• InChIKey: DRHZBPNKKSPHRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86247027
• LogD (pH = 7.4): 1.2823147
• Log P: 4.0958204
• 摩尔折射率: 161.6225 cm^3
• 极化性: 58.09222 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.96
• LOG S: -7.46
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7