1-[2-(4-methoxyphenyl)ethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-2-one

• ChemBase编号: 654313
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)OC)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C21H30N2O4/c1-26-18-6-3-16(4-7-18)9-12-23-15-17(5-8-20(23)24)21(25)22-13-10-19(27-2)11-14-22/h3-4,6-7,17,19H,5,8-15H2,1-2H3
• InChIKey: YTYTVPKBWQMVOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-2-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-2-one
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-5-[(4-methoxy-1-piperidinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92434543
• LogD (pH = 7.4): 0.9243461
• Log P: 0.9243461
• 摩尔折射率: 103.7634 cm^3
• 极化性: 40.28996 Å^3
• 极化表面积: 59.08 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: 0.56
• LOG S: -1.55
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4