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

• ChemBase编号: 459900
• 分子式: C27H33N3O
• 平均质量: 415.57042
• 单一同位素质量: 415.26236269
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(Cc2c(O)cccc2)Cc2cnccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1ccccc1O)Cc1cccnc1
• InChI: InChI=1S/C27H33N3O/c1-22-7-2-3-9-25(22)20-29-15-12-23(13-16-29)18-30(19-24-8-6-14-28-17-24)21-26-10-4-5-11-27(26)31/h2-11,14,17,23,31H,12-13,15-16,18-21H2,1H3
• InChIKey: AIMXMAKHAWSHEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.193643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6235651
• LogD (pH = 7.4): 1.3104538
• Log P: 3.4991317
• 摩尔折射率: 128.9602 cm^3
• 极化性: 49.945206 Å^3
• 极化表面积: 39.6 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: 4.44
• LOG S: -3.46
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8