N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)but-3-enamide

• ChemBase编号: 376559
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)CC=C
• Canonical SMILES: C=CCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C20H29FN2O/c1-3-7-20(24)23(4-2)16-18-9-6-12-22(15-18)13-11-17-8-5-10-19(21)14-17/h3,5,8,10,14,18H,1,4,6-7,9,11-13,15-16H2,2H3
• InChIKey: SCJUNDRPSQVAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)but-3-enamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)but-3-enamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-3-butenamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.325398
• LogD (pH = 7.4): 2.0500042
• Log P: 3.2997882
• 摩尔折射率: 98.0342 cm^3
• 极化性: 37.44628 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.15
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7