N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-amine

• ChemBase编号: 476094
• 分子式: C29H31N5O
• 平均质量: 465.58934
• 单一同位素质量: 465.25286064
• SMILES: n12c(ncc1CNC1CCN(c3ccc(C(=O)N4Cc5c(CC4)cccc5)cc3)CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C29H31N5O/c35-29(33-16-12-22-5-1-2-6-24(22)21-33)23-8-10-26(11-9-23)32-17-13-25(14-18-32)30-19-27-20-31-28-7-3-4-15-34(27)28/h1-11,15,20,25,30H,12-14,16-19,21H2
• InChIKey: MKNQZZXLNYDKTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-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-{imidazo[1,2-a]pyridin-3-ylmethyl}piperidin-4-amine
• 别名: 1-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10478905
• LogD (pH = 7.4): 1.5817183
• Log P: 3.2181797
• 摩尔折射率: 141.8055 cm^3
• 极化性: 53.09507 Å^3
• 极化表面积: 52.88 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.22
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 5