N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohex-1-ene-1-carboxamide

• ChemBase编号: 398258
• 分子式: C25H37N3O
• 平均质量: 395.58078
• 单一同位素质量: 395.29366282
• SMILES: N(C(=O)C1=CCCCC1)(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(C1=CCCCC1)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H37N3O/c29-25(23-11-3-1-4-12-23)28(18-21-9-7-15-26-17-21)20-22-10-8-16-27(19-22)24-13-5-2-6-14-24/h7,9,11,15,17,22,24H,1-6,8,10,12-14,16,18-20H2
• InChIKey: CZVCEKDULCTAQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6868476
• LogD (pH = 7.4): 1.6207471
• Log P: 4.2159886
• 摩尔折射率: 119.9776 cm^3
• 极化性: 46.584904 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: 3.55
• LOG S: -3.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6