2-{1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 652852
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H29N5O2/c28-22(21-16-27(24-23-21)15-20-6-3-13-29-20)25-11-8-19(9-12-25)26-10-7-17-4-1-2-5-18(17)14-26/h1-2,4-5,16,19-20H,3,6-15H2
• InChIKey: RFFHZMYHOCAKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-(1-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1760397
• LogD (pH = 7.4): 0.4978784
• Log P: 1.9138296
• 摩尔折射率: 123.4462 cm^3
• 极化性: 42.517117 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -3.03
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4