1-[3-(3-methylphenoxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase编号: 517935
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCCN2CCOCC2)CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)CCCN1CCOCC1
• InChI: InChI=1S/C21H32N2O3/c1-18-5-2-7-20(15-18)26-17-19-6-3-10-23(16-19)21(24)8-4-9-22-11-13-25-14-12-22/h2,5,7,15,19H,3-4,6,8-14,16-17H2,1H3
• InChIKey: RDXLYQVGMWJYAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methylphenoxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[3-(3-methylphenoxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• 别名: 4-(4-{3-[(3-methylphenoxy)methyl]-1-piperidinyl}-4-oxobutyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5852863
• LogD (pH = 7.4): 2.072582
• Log P: 2.283526
• 摩尔折射率: 103.9618 cm^3
• 极化性: 40.520634 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7