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

• ChemBase编号: 825315
• 分子式: C29H34N4O
• 平均质量: 454.60646
• 单一同位素质量: 454.27326173
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCCc3cnccc3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)NCCCc1cccnc1
• InChI: InChI=1S/C29H34N4O/c34-29(33-18-13-24-7-1-2-8-26(24)22-33)25-9-11-28(12-10-25)32-19-14-27(15-20-32)31-17-4-6-23-5-3-16-30-21-23/h1-3,5,7-12,16,21,27,31H,4,6,13-15,17-20,22H2
• InChIKey: WVNVNUAEPRKZIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54659235
• LogD (pH = 7.4): 1.3270485
• Log P: 4.0274324
• 摩尔折射率: 139.2487 cm^3
• 极化性: 52.86069 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -6.39
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7