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

• ChemBase编号: 495309
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCOc3cnccc3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1
• InChI: InChI=1S/C28H32N4O2/c33-28(32-16-11-22-4-1-2-5-24(22)21-32)23-7-9-26(10-8-23)31-17-12-25(13-18-31)30-15-19-34-27-6-3-14-29-20-27/h1-10,14,20,25,30H,11-13,15-19,21H2
• InChIKey: IHUURGSWCIPHKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.021847932
• LogD (pH = 7.4): 1.1204731
• Log P: 3.2137792
• 摩尔折射率: 135.8323 cm^3
• 极化性: 51.753914 Å^3
• 极化表面积: 57.7 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: 4.0
• LOG S: -5.6
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7