(1H-1,3-benzodiazol-2-ylmethyl)(ethyl)({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amine

• ChemBase编号: 525643
• 分子式: C24H31FN4
• 平均质量: 394.5281432
• 单一同位素质量: 394.25327523
• SMILES: n1c([nH]c2c1cccc2)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1nc2c([nH]1)cccc2)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H31FN4/c1-2-28(18-24-26-22-10-3-4-11-23(22)27-24)16-20-8-6-13-29(17-20)14-12-19-7-5-9-21(25)15-19/h3-5,7,9-11,15,20H,2,6,8,12-14,16-18H2,1H3,(H,26,27)
• InChIKey: AOZNBJXTGOFGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)(ethyl)({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)(ethyl)({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: (1H-benzimidazol-2-ylmethyl)ethyl({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)amine

理论计算性质

JChem

• Acid pKa: 11.482999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30051675
• LogD (pH = 7.4): 2.3713706
• Log P: 4.3156753
• 摩尔折射率: 117.3411 cm^3
• 极化性: 46.42655 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 4.67
• LOG S: -4.14
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7