3-{[1-(3-methoxyphenyl)propan-2-yl]amino}-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 754964
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)CCNC(Cc2cc(OC)ccc2)C)CCC(CC1)C
• Canonical SMILES: COc1cccc(c1)CC(NCCC(=O)N1CCC(CC1)C)C
• InChI: InChI=1S/C19H30N2O2/c1-15-8-11-21(12-9-15)19(22)7-10-20-16(2)13-17-5-4-6-18(14-17)23-3/h4-6,14-16,20H,7-13H2,1-3H3
• InChIKey: CYSNHEOHUXLSFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-methoxyphenyl)propan-2-yl]amino}-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[1-(3-methoxyphenyl)propan-2-yl]amino}-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: N-[2-(3-methoxyphenyl)-1-methylethyl]-3-(4-methylpiperidin-1-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60393083
• LogD (pH = 7.4): 0.47515532
• Log P: 2.5719504
• 摩尔折射率: 94.0332 cm^3
• 极化性: 36.87744 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.11
• LOG S: -4.18
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7