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

• ChemBase编号: 666341
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCc3nccnc3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)NCCc1cnccn1
• InChI: InChI=1S/C27H31N5O/c33-27(32-16-10-21-3-1-2-4-23(21)20-32)22-5-7-26(8-6-22)31-17-11-24(12-18-31)29-13-9-25-19-28-14-15-30-25/h1-8,14-15,19,24,29H,9-13,16-18,20H2
• InChIKey: IAEDYAOPTUVGBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80226153
• LogD (pH = 7.4): 0.13831505
• Log P: 2.3950148
• 摩尔折射率: 131.913 cm^3
• 极化性: 50.104946 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.5
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6