3-(piperidin-1-ylmethyl)-1-{[4-(pyridin-2-yl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 644060
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C1(CN(Cc2ccc(c3ncccc3)cc2)CC1)(CN1CCCCC1)O
• Canonical SMILES: OC1(CCN(C1)Cc1ccc(cc1)c1ccccn1)CN1CCCCC1
• InChI: InChI=1S/C22H29N3O/c26-22(17-24-13-4-1-5-14-24)11-15-25(18-22)16-19-7-9-20(10-8-19)21-6-2-3-12-23-21/h2-3,6-10,12,26H,1,4-5,11,13-18H2
• InChIKey: MIYLFXSPTMSXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-1-ylmethyl)-1-{[4-(pyridin-2-yl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-(piperidin-1-ylmethyl)-1-{[4-(pyridin-2-yl)phenyl]methyl}pyrrolidin-3-ol
• 别名: 3-(piperidin-1-ylmethyl)-1-(4-pyridin-2-ylbenzyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4730825
• LogD (pH = 7.4): 0.08254475
• Log P: 2.780925
• 摩尔折射率: 106.1176 cm^3
• 极化性: 42.92481 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.19
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5