3-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 506073
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCNCc2cc3c(OCCC3)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCNCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H28N2O2/c1-15-4-2-10-21(14-15)19(22)8-9-20-13-16-6-7-18-17(12-16)5-3-11-23-18/h6-7,12,15,20H,2-5,8-11,13-14H2,1H3
• InChIKey: KBFGOARMGXHSGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: (3,4-dihydro-2H-chromen-6-ylmethyl)[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.62687415
• LogD (pH = 7.4): 0.8152428
• Log P: 2.429125
• 摩尔折射率: 92.693 cm^3
• 极化性: 36.14221 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.2
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5