[3-(cyclopropylmethyl)-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 577974
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(CC(CC2CC2)(CO)CCC1)Cc1cc(OCc2ncccc2)ccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccc(c1)OCc1ccccn1)CC1CC1
• InChI: InChI=1S/C23H30N2O2/c26-18-23(14-19-8-9-19)10-4-12-25(17-23)15-20-5-3-7-22(13-20)27-16-21-6-1-2-11-24-21/h1-3,5-7,11,13,19,26H,4,8-10,12,14-18H2
• InChIKey: CRJRPFDRSAMOMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[3-(pyridin-2-ylmethoxy)benzyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28671724
• LogD (pH = 7.4): 1.9760318
• Log P: 3.370243
• 摩尔折射率: 107.7322 cm^3
• 极化性: 42.49319 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.18
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8