2-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 458943
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2cc3c(c(c2)OC)OCO3)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)N2CCc3c(C2)cccc3)cc2c1OCO2
• InChI: InChI=1S/C23H28N2O3/c1-26-21-11-17(12-22-23(21)28-16-27-22)13-24-9-4-7-20(15-24)25-10-8-18-5-2-3-6-19(18)14-25/h2-3,5-6,11-12,20H,4,7-10,13-16H2,1H3
• InChIKey: MMXOCGZGRQEOKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-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): 0.76823723
• LogD (pH = 7.4): 2.5779886
• Log P: 3.6287754
• 摩尔折射率: 109.9833 cm^3
• 极化性: 42.99304 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -1.76
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 3