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

• ChemBase编号: 840090
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(CC(CN(C(=O)CCOC)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: COCCC(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C22H35N3O2/c1-27-14-11-22(26)25(16-19-7-5-12-23-15-19)18-20-8-6-13-24(17-20)21-9-3-2-4-10-21/h5,7,12,15,20-21H,2-4,6,8-11,13-14,16-18H2,1H3
• InChIKey: LMCLMBVHJUONOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2114989
• LogD (pH = 7.4): -0.25261158
• Log P: 2.3149898
• 摩尔折射率: 109.0523 cm^3
• 极化性: 42.703243 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.0
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7