2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 372758
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1c(c[nH]c1C)CN1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4/c1-15-20-12-18(21-15)14-22-9-7-19(8-10-22)23-11-6-16-4-2-3-5-17(16)13-23/h2-5,12,19H,6-11,13-14H2,1H3,(H,20,21)
• InChIKey: MMAUJXWMHMUKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 13.442619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3242295
• LogD (pH = 7.4): 0.5282507
• Log P: 1.7918769
• 摩尔折射率: 94.8473 cm^3
• 极化性: 36.610474 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.75
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3