2-chloro-4-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenol

• ChemBase编号: 848900
• 分子式: C24H32ClN3O
• 平均质量: 413.98338
• 单一同位素质量: 413.22339034
• SMILES: N1(CCC(CN(Cc2cnccc2)Cc2cc(c(cc2)O)Cl)CC1)C1CCCC1
• Canonical SMILES: Oc1ccc(cc1Cl)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H32ClN3O/c25-23-14-20(7-8-24(23)29)17-27(18-21-4-3-11-26-15-21)16-19-9-12-28(13-10-19)22-5-1-2-6-22/h3-4,7-8,11,14-15,19,22,29H,1-2,5-6,9-10,12-13,16-18H2
• InChIKey: NSPYBCXSRYMQPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenol
• IUPAC传统名: 2-chloro-4-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenol
• 别名: 2-chloro-4-{[[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.491885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4462967
• LogD (pH = 7.4): 1.5688672
• Log P: 3.069267
• 摩尔折射率: 120.5244 cm^3
• 极化性: 47.04625 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -3.86
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7