2-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 817855
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2cc(Cn3nccc3)c(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H32N4O/c1-31-26-10-9-21(16-24(26)19-30-14-5-12-27-30)17-28-13-4-8-25(20-28)29-15-11-22-6-2-3-7-23(22)18-29/h2-3,5-7,9-10,12,14,16,25H,4,8,11,13,15,17-20H2,1H3
• InChIKey: RSBHPXHPAUZXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinyl}-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): 0.99747616
• LogD (pH = 7.4): 2.7276423
• Log P: 4.157875
• 摩尔折射率: 137.7324 cm^3
• 极化性: 48.717373 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.71
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5