{1-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}(methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 407311
• 分子式: C28H31ClFN3O2
• 平均质量: 496.0160432
• 单一同位素质量: 495.20888315
• SMILES: c1(C(=O)N2CCC(C(N(Cc3ncccc3)C)Cc3cc(OC)ccc3)CC2)c(cc(cc1)F)Cl
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccccn1)C)C1CCN(CC1)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C28H31ClFN3O2/c1-32(19-23-7-3-4-13-31-23)27(17-20-6-5-8-24(16-20)35-2)21-11-14-33(15-12-21)28(34)25-10-9-22(30)18-26(25)29/h3-10,13,16,18,21,27H,11-12,14-15,17,19H2,1-2H3
• InChIKey: DXGMNDLXKWXKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}(methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {1-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[1-(2-chloro-4-fluorobenzoyl)-4-piperidinyl]-2-(3-methoxyphenyl)-N-methyl-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0317044
• LogD (pH = 7.4): 3.7548687
• Log P: 5.0088944
• 摩尔折射率: 137.6546 cm^3
• 极化性: 52.80155 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.63
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7