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

• ChemBase编号: 685276
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: N1(CC(C(=O)NCc2sc(cc2)C)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1ccc(s1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H32N4OS/c1-18-6-7-22(29-18)15-25-23(28)20-5-3-11-27(17-20)21-8-12-26(13-9-21)16-19-4-2-10-24-14-19/h2,4,6-7,10,14,20-21H,3,5,8-9,11-13,15-17H2,1H3,(H,25,28)
• InChIKey: SOZGQLOPLITNDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.66

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.66273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9272825
• LogD (pH = 7.4): -0.031809174
• Log P: 2.652743
• 摩尔折射率: 119.4005 cm^3
• 极化性: 46.174908 Å^3
• 极化表面积: 48.47 Å^2