(3R,4R)-4-cyclopropyl-3-methyl-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 671390
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C20H28N2O2/c1-15-14-22(13-10-20(15,24)17-6-7-17)19(23)16-4-8-18(9-5-16)21-11-2-3-12-21/h4-5,8-9,15,17,24H,2-3,6-7,10-14H2,1H3/t15-,20+/m1/s1
• InChIKey: OTMRCCOAAUXMIG-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-3-methyl-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-3-methyl-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-3-methyl-1-[4-(1-pyrrolidinyl)benzoyl]-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): 2.281213
• LogD (pH = 7.4): 2.2867377
• Log P: 2.2868087
• 摩尔折射率: 96.8717 cm^3
• 极化性: 36.670006 Å^3
• 极化表面积: 43.78 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: 2
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.21
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3