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

• ChemBase编号: 837792
• 分子式: C19H24ClN3OS
• 平均质量: 377.93136
• 单一同位素质量: 377.13286108
• SMILES: s1c(ccc1CN1CCC(CCC(=O)NCc2cnccc2)CC1)Cl
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C19H24ClN3OS/c20-18-5-4-17(25-18)14-23-10-7-15(8-11-23)3-6-19(24)22-13-16-2-1-9-21-12-16/h1-2,4-5,9,12,15H,3,6-8,10-11,13-14H2,(H,22,24)
• InChIKey: NATOVJJNYQHPSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.300525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56727904
• LogD (pH = 7.4): 2.4120476
• Log P: 3.2273796
• 摩尔折射率: 102.1879 cm^3
• 极化性: 40.020794 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.85
• LOG S: -4.12
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7