2-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 608165
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(n(ccn1)CC)CN1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1nccn1CC
• InChI: InChI=1S/C22H32N4O2/c1-4-25-11-8-23-22(25)16-24-9-5-6-19(15-24)26-10-7-17-12-20(27-2)21(28-3)13-18(17)14-26/h8,11-13,19H,4-7,9-10,14-16H2,1-3H3
• InChIKey: PHESWHFTJYKBQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}-6,7-dimethoxy-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): -0.47999272
• LogD (pH = 7.4): 1.725045
• Log P: 2.3830512
• 摩尔折射率: 112.6067 cm^3
• 极化性: 43.46143 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -1.91
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 3