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

• ChemBase编号: 753718
• 分子式: C22H29ClN4OS
• 平均质量: 433.00986
• 单一同位素质量: 432.17506025
• SMILES: s1c(ccc1CN1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1)Cl
• Canonical SMILES: Clc1ccc(s1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H29ClN4OS/c23-21-4-3-20(29-21)16-26-10-7-19(8-11-26)27-12-5-18(6-13-27)22(28)25-15-17-2-1-9-24-14-17/h1-4,9,14,18-19H,5-8,10-13,15-16H2,(H,25,28)
• InChIKey: SDJJLYAWJSLZRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5864632
• LogD (pH = 7.4): 0.2277352
• Log P: 2.6210155
• 摩尔折射率: 118.4629 cm^3
• 极化性: 46.341263 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.54
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6