[4-(oxan-2-ylmethyl)-1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 443033
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1(c(CN2CCC(CC3OCCCC3)(CC2)CO)ccc1)c1cnccc1
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccn1c1cccnc1)CC1CCCCO1
• InChI: InChI=1S/C22H31N3O2/c26-18-22(15-21-7-1-2-14-27-21)8-12-24(13-9-22)17-20-6-4-11-25(20)19-5-3-10-23-16-19/h3-6,10-11,16,21,26H,1-2,7-9,12-15,17-18H2
• InChIKey: BFAFHMHDPFHILB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(oxan-2-ylmethyl)-1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [4-(oxan-2-ylmethyl)-1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-4-yl]methanol
• 别名: [1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6425666
• LogD (pH = 7.4): 1.229347
• Log P: 2.296301
• 摩尔折射率: 118.1072 cm^3
• 极化性: 42.741714 Å^3
• 极化表面积: 50.52 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.32
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6