methyl 4-[({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)methyl]benzoate

• ChemBase编号: 575579
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(Cc2cc(OC)ccc2)CC(NCc2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H28N2O3/c1-26-21-7-3-5-18(13-21)15-24-12-4-6-20(16-24)23-14-17-8-10-19(11-9-17)22(25)27-2/h3,5,7-11,13,20,23H,4,6,12,14-16H2,1-2H3
• InChIKey: CVPKWUUKZKSHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)methyl]benzoate
• 别名: methyl 4-({[1-(3-methoxybenzyl)-3-piperidinyl]amino}methyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14009453
• LogD (pH = 7.4): 1.6864419
• Log P: 3.5860825
• 摩尔折射率: 107.6374 cm^3
• 极化性: 42.07432 Å^3
• 极化表面积: 50.8 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: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -3.11
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6