3-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 406257
• 分子式: C24H33N3O2S
• 平均质量: 427.60272
• 单一同位素质量: 427.22934831
• SMILES: s1c(ccc1CN1CCC(CCC(=O)NCc2cnccc2)CC1)C1OCCCC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C24H33N3O2S/c28-24(26-17-20-4-3-12-25-16-20)9-6-19-10-13-27(14-11-19)18-21-7-8-23(30-21)22-5-1-2-15-29-22/h3-4,7-8,12,16,19,22H,1-2,5-6,9-11,13-15,17-18H2,(H,26,28)
• InChIKey: LKHAPOARKWQMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-(3-pyridinylmethyl)-3-(1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.375064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19553174
• LogD (pH = 7.4): 1.9306605
• Log P: 3.3756883
• 摩尔折射率: 121.3866 cm^3
• 极化性: 47.26095 Å^3
• 极化表面积: 54.46 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: 2.46
• LOG S: -4.88
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8