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

• ChemBase编号: 843005
• 分子式: C29H35N3O
• 平均质量: 441.6077
• 单一同位素质量: 441.27801276
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(Cc2cnccc2)Cc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1cccc(c1)C(=O)C)Cc1cccnc1
• InChI: InChI=1S/C29H35N3O/c1-23-7-3-4-10-29(23)22-31-15-12-25(13-16-31)19-32(21-27-9-6-14-30-18-27)20-26-8-5-11-28(17-26)24(2)33/h3-11,14,17-18,25H,12-13,15-16,19-22H2,1-2H3
• InChIKey: CADMNOJGUZICFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060509
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8428737
• LogD (pH = 7.4): 2.1618462
• Log P: 4.704392
• 摩尔折射率: 137.3821 cm^3
• 极化性: 53.079983 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.6
• LOG S: -3.34
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9