3-(3-methoxyphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 701170
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C21H32N2O3/c1-17(22-12-14-26-15-13-22)19-8-10-23(11-9-19)21(24)7-6-18-4-3-5-20(16-18)25-2/h3-5,16-17,19H,6-15H2,1-2H3
• InChIKey: IAQLHEXYYNHBTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-methoxyphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 4-(1-{1-[3-(3-methoxyphenyl)propanoyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36874515
• LogD (pH = 7.4): 1.4046648
• Log P: 2.2237825
• 摩尔折射率: 103.8078 cm^3
• 极化性: 40.59527 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6