N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1-(propan-2-yl)piperidin-4-amine

• ChemBase编号: 317258
• 分子式: C23H38FN3
• 平均质量: 375.5663232
• 单一同位素质量: 375.30497645
• SMILES: N1(CCC(N(CC2CCN(CCc3cc(F)ccc3)CC2)C)CC1)C(C)C
• Canonical SMILES: CN(C1CCN(CC1)C(C)C)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H38FN3/c1-19(2)27-15-10-23(11-16-27)25(3)18-21-8-13-26(14-9-21)12-7-20-5-4-6-22(24)17-20/h4-6,17,19,21,23H,7-16,18H2,1-3H3
• InChIKey: AOVRGTAPUMGCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1-(propan-2-yl)piperidin-4-amine
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-1-isopropyl-N-methylpiperidin-4-amine
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-1-isopropyl-N-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.1644926
• LogD (pH = 7.4): -1.5076458
• Log P: 3.6336017
• 摩尔折射率: 114.4597 cm^3
• 极化性: 44.346813 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -2.43
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6