1-[benzyl(methyl)amino]-3-{4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propan-2-ol

• ChemBase编号: 416036
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(CC=C(CC1)C)Cc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CN1CCC(=CC1)C
• InChI: InChI=1S/C24H32N2O2/c1-20-12-14-26(15-13-20)17-22-8-10-24(11-9-22)28-19-23(27)18-25(2)16-21-6-4-3-5-7-21/h3-12,23,27H,13-19H2,1-2H3
• InChIKey: JTFJPFVDVWOWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-{4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-{4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-{4-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]phenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0388017
• LogD (pH = 7.4): 1.4531077
• Log P: 3.7574673
• 摩尔折射率: 117.0447 cm^3
• 极化性: 45.43971 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.76
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9