N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 357467
• 分子式: C27H36FN3O
• 平均质量: 437.5926432
• 单一同位素质量: 437.28424101
• SMILES: N1(CC(CN(C(=O)CCc2c(F)cccc2)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)CCc1ccccc1F
• InChI: InChI=1S/C27H36FN3O/c28-26-13-5-4-10-24(26)14-15-27(32)31(19-22-8-6-16-29-18-22)21-23-9-7-17-30(20-23)25-11-2-1-3-12-25/h4-6,8,10,13,16,18,23,25H,1-3,7,9,11-12,14-15,17,19-21H2
• InChIKey: MJNMGLATRKFGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-3-(2-fluorophenyl)-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1472203
• LogD (pH = 7.4): 2.1061077
• Log P: 4.673709
• 摩尔折射率: 127.4388 cm^3
• 极化性: 49.413086 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.62
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8