N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-methyl-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 332179
• 分子式: C26H35N3O
• 平均质量: 405.5756
• 单一同位素质量: 405.27801276
• SMILES: N(C(=O)c1cc(ccc1)C)(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C26H35N3O/c1-21-8-5-11-24(16-21)26(30)29(18-22-9-6-14-27-17-22)20-23-10-7-15-28(19-23)25-12-3-2-4-13-25/h5-6,8-9,11,14,16-17,23,25H,2-4,7,10,12-13,15,18-20H2,1H3
• InChIKey: JXBTUQIBRGBJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-methyl-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-methyl-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-3-methyl-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0947707
• LogD (pH = 7.4): 2.0675406
• Log P: 4.619694
• 摩尔折射率: 123.6112 cm^3
• 极化性: 47.650776 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6