2-methyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 403892
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c1-24-15-19-7-3-2-6-18(19)13-21(24)22(26)25-11-8-20(9-12-25)27-16-17-5-4-10-23-14-17/h2-7,10,14,20-21H,8-9,11-13,15-16H2,1H3
• InChIKey: MHKOLGRKDLOHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-methyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06732645
• LogD (pH = 7.4): 1.5153332
• Log P: 1.752867
• 摩尔折射率: 106.287 cm^3
• 极化性: 41.242706 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4