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

• ChemBase编号: 746904
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C(=O)(c1ccc(CN2CCC(Cc3cc(OC)ccc3)(CC2)CO)cc1)OC
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCN(CC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H29NO4/c1-27-21-5-3-4-19(14-21)15-23(17-25)10-12-24(13-11-23)16-18-6-8-20(9-7-18)22(26)28-2/h3-9,14,25H,10-13,15-17H2,1-2H3
• InChIKey: QYVNWCZAHFKWMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0949545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5441611
• LogD (pH = 7.4): 2.2761395
• Log P: 3.4954822
• 摩尔折射率: 110.7256 cm^3
• 极化性: 42.927467 Å^3
• 极化表面积: 59.0 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: 3.53
• LOG S: -3.45
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6