4-(4-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide

• ChemBase编号: 858270
• 分子式: C29H41N3O2
• 平均质量: 463.65474
• 单一同位素质量: 463.31987757
• SMILES: C(=O)(c1ccc(N2CCC(CC2)NCCC2(CC(OCC2)(C)C)c2ccccc2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCCC1(CCOC(C1)(C)C)c1ccccc1)C
• InChI: InChI=1S/C29H41N3O2/c1-28(2)22-29(17-21-34-28,24-8-6-5-7-9-24)16-18-30-25-14-19-32(20-15-25)26-12-10-23(11-13-26)27(33)31(3)4/h5-13,25,30H,14-22H2,1-4H3
• InChIKey: MGBOLNPRYDWTAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• IUPAC传统名: 4-(4-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• 别名: 4-(4-{[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]amino}-1-piperidinyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71116173
• LogD (pH = 7.4): 1.1876792
• Log P: 3.9424448
• 摩尔折射率: 141.1134 cm^3
• 极化性: 54.058605 Å^3
• 极化表面积: 44.81 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: 3.66
• LOG S: -6.36
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7