1-[4-(pyridin-3-yloxy)piperidin-1-yl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 368401
• 分子式: C23H27N7O2
• 平均质量: 433.50618
• 单一同位素质量: 433.22262314
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H27N7O2/c31-23(29-12-8-20(9-13-29)32-21-6-3-10-24-14-21)17-30-22(25-26-27-30)16-28-11-7-18-4-1-2-5-19(18)15-28/h1-6,10,14,20H,7-9,11-13,15-17H2
• InChIKey: YRPBOPFMEITTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-3-yloxy)piperidin-1-yl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(pyridin-3-yloxy)piperidin-1-yl]ethanone
• 别名: 2-[(1-{2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]ethyl}-1H-tetrazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.25397354
• LogD (pH = 7.4): 0.6765497
• Log P: 0.68456817
• 摩尔折射率: 132.854 cm^3
• 极化性: 45.82701 Å^3
• 极化表面积: 89.27 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: 8
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.09
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6