(3R,4R)-4-cyclopropyl-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-methylpiperidin-4-ol

• ChemBase编号: 507632
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2c(cc3c(c2)OCCO3)OC)CC1)C)O
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C19H27NO4/c1-13-11-20(6-5-19(13,21)15-3-4-15)12-14-9-17-18(10-16(14)22-2)24-8-7-23-17/h9-10,13,15,21H,3-8,11-12H2,1-2H3/t13-,19+/m1/s1
• InChIKey: OJIHUUFKWACXIO-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.281099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68437266
• LogD (pH = 7.4): 1.0784836
• Log P: 1.771833
• 摩尔折射率: 91.9936 cm^3
• 极化性: 36.257755 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.18
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 4