N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 562496
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: N(C(=O)c1cc(c(cc1)OC)F)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H32FN3O2/c1-31-24-9-8-21(15-23(24)26)25(30)29(18-20-5-4-12-27-16-20)17-19-10-13-28(14-11-19)22-6-2-3-7-22/h4-5,8-9,12,15-16,19,22H,2-3,6-7,10-11,13-14,17-18H2,1H3
• InChIKey: OOTNDTAFMIATDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-fluoro-4-methoxy-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07835164
• LogD (pH = 7.4): 1.1035901
• Log P: 3.6051784
• 摩尔折射率: 120.7474 cm^3
• 极化性: 46.190506 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.03
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6