3-[(dimethylamino)methyl]-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-3-ol

• ChemBase编号: 480184
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C19H30N2O4/c1-20(2)13-19(22)6-4-7-21(14-19)12-15-10-17-18(11-16(15)23-3)25-9-5-8-24-17/h10-11,22H,4-9,12-14H2,1-3H3
• InChIKey: NVPVBQRVYHZTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.0417385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0871174
• LogD (pH = 7.4): -0.9819687
• Log P: 1.0479393
• 摩尔折射率: 98.2989 cm^3
• 极化性: 38.51131 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.9
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5