(cyclopentylmethyl)({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 432689
• 分子式: C21H33FN2
• 平均质量: 332.4985232
• 单一同位素质量: 332.26277729
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(CC2CCCC2)C)CC1
• Canonical SMILES: CN(CC1CCCC1)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H33FN2/c1-23(16-19-5-2-3-6-19)17-20-10-13-24(14-11-20)12-9-18-7-4-8-21(22)15-18/h4,7-8,15,19-20H,2-3,5-6,9-14,16-17H2,1H3
• InChIKey: RRMALLDOYFBGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopentylmethyl)({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: (cyclopentylmethyl)({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (cyclopentylmethyl)({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.0912757
• LogD (pH = 7.4): -0.1055341
• Log P: 4.503127
• 摩尔折射率: 100.9852 cm^3
• 极化性: 39.133327 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 4.86
• LOG S: -3.55
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7