N-cyclopropyl-3-({1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 381682
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3c(cc(cc3)OC)O)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCC(CC1)Oc1cc(ccc1OC)C(=O)NC1CC1
• InChI: InChI=1S/C24H30N2O5/c1-29-20-7-3-17(21(27)14-20)15-26-11-9-19(10-12-26)31-23-13-16(4-8-22(23)30-2)24(28)25-18-5-6-18/h3-4,7-8,13-14,18-19,27H,5-6,9-12,15H2,1-2H3,(H,25,28)
• InChIKey: YNMGPIRALDNCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-3-({1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-3-{[1-(2-hydroxy-4-methoxybenzyl)-4-piperidinyl]oxy}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 8.088771
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3777878
• LogD (pH = 7.4): 1.328839
• Log P: 1.8244735
• 摩尔折射率: 118.6785 cm^3
• 极化性: 45.720078 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.32
• LOG S: -4.07
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 6