methyl 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-5-methoxybenzoate

• ChemBase编号: 465647
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OC)CC(CN(C)C)(O)CCC1
• Canonical SMILES: COc1cc(cc(c1)C(=O)OC)C(=O)N1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C18H26N2O5/c1-19(2)11-18(23)6-5-7-20(12-18)16(21)13-8-14(17(22)25-4)10-15(9-13)24-3/h8-10,23H,5-7,11-12H2,1-4H3
• InChIKey: NZOXQALYKPZRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-5-methoxybenzoate
• IUPAC传统名: methyl 3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-5-methoxybenzoate
• 别名: methyl 3-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}carbonyl)-5-methoxybenzoate

理论计算性质

JChem

• Acid pKa: 14.022667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3621156
• LogD (pH = 7.4): -0.76513064
• Log P: 0.8349197
• 摩尔折射率: 94.8305 cm^3
• 极化性: 36.288155 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 0.75
• LOG S: -2.4
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6