N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 830896
• 分子式: C25H29N3OS
• 平均质量: 419.58226
• 单一同位素质量: 419.20313356
• SMILES: C(=O)(c1cscc1)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccsc1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H29N3OS/c1-20-5-2-3-7-23(20)18-27-12-8-21(9-13-27)16-28(17-22-6-4-11-26-15-22)25(29)24-10-14-30-19-24/h2-7,10-11,14-15,19,21H,8-9,12-13,16-18H2,1H3
• InChIKey: PGECEODTWCFZMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9190647
• LogD (pH = 7.4): 2.4745722
• Log P: 4.2837825
• 摩尔折射率: 124.4142 cm^3
• 极化性: 47.40669 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7