{1-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)piperidin-4-yl]ethyl}dimethylamine

• ChemBase编号: 560242
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N1CCC(C(N(C)C)C)CC1)c1cc2c(OCCC2)cc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1ccc2c(c1)CCCO2)C)C
• InChI: InChI=1S/C19H28N2O2/c1-14(20(2)3)15-8-10-21(11-9-15)19(22)17-6-7-18-16(13-17)5-4-12-23-18/h6-7,13-15H,4-5,8-12H2,1-3H3
• InChIKey: NHMBOZDRCXSECR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)piperidin-4-yl]ethyl}dimethylamine
• IUPAC传统名: {1-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)piperidin-4-yl]ethyl}dimethylamine
• 别名: 1-[1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-4-piperidinyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.955368
• LogD (pH = 7.4): -0.02390531
• Log P: 2.502006
• 摩尔折射率: 93.9915 cm^3
• 极化性: 35.924885 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.76
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3