N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-(piperidin-1-yl)benzamide

• ChemBase编号: 862012
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: [C@H]1([C@@H](C2CC2)CN(C1)CCO)NC(=O)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c25-13-12-23-14-19(16-4-5-16)20(15-23)22-21(26)17-6-8-18(9-7-17)24-10-2-1-3-11-24/h6-9,16,19-20,25H,1-5,10-15H2,(H,22,26)/t19-,20+/m1/s1
• InChIKey: AXDWDFURGYFGDK-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-(piperidin-1-yl)benzamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-(piperidin-1-yl)benzamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-4-(1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.372079
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8692936
• LogD (pH = 7.4): 0.8913968
• Log P: 2.029902
• 摩尔折射率: 105.2455 cm^3
• 极化性: 40.03889 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.93
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6