(3R,4R)-1-(3-chloro-5-methoxybenzoyl)-4-cyclopropyl-3-methylpiperidin-4-ol

• ChemBase编号: 603638
• 分子式: C17H22ClNO3
• 平均质量: 323.81448
• 单一同位素质量: 323.12882125
• SMILES: N1(C(=O)c2cc(cc(c2)OC)Cl)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C17H22ClNO3/c1-11-10-19(6-5-17(11,21)13-3-4-13)16(20)12-7-14(18)9-15(8-12)22-2/h7-9,11,13,21H,3-6,10H2,1-2H3/t11-,17+/m1/s1
• InChIKey: OHMICSWURWDFAC-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3-chloro-5-methoxybenzoyl)-4-cyclopropyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(3-chloro-5-methoxybenzoyl)-4-cyclopropyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(3-chloro-5-methoxybenzoyl)-4-cyclopropyl-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2193406
• LogD (pH = 7.4): 2.2193408
• Log P: 2.2193408
• 摩尔折射率: 86.1701 cm^3
• 极化性: 33.315357 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.98
• LOG S: -4.11
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3