[3-(cyclopropylmethyl)-1-[4-(3-methoxyphenyl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 536624
• 分子式: C24H29NO3
• 平均质量: 379.49196
• 单一同位素质量: 379.21474379
• SMILES: N1(C(=O)c2ccc(c3cc(OC)ccc3)cc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)c1cccc(c1)OC)CC1CC1
• InChI: InChI=1S/C24H29NO3/c1-28-22-5-2-4-21(14-22)19-8-10-20(11-9-19)23(27)25-13-3-12-24(16-25,17-26)15-18-6-7-18/h2,4-5,8-11,14,18,26H,3,6-7,12-13,15-17H2,1H3
• InChIKey: PEUAESZHKCCOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[4-(3-methoxyphenyl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[4-(3-methoxyphenyl)benzoyl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(3'-methoxybiphenyl-4-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.0699625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7857914
• LogD (pH = 7.4): 3.7857914
• Log P: 3.7857914
• 摩尔折射率: 111.264 cm^3
• 极化性: 44.220634 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.59
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6