4-(piperidin-1-ylmethyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]benzamide

• ChemBase编号: 671218
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C21H31N3O2/c25-21(22-19-15-26-16-20(19)24-12-4-5-13-24)18-8-6-17(7-9-18)14-23-10-2-1-3-11-23/h6-9,19-20H,1-5,10-16H2,(H,22,25)/t19-,20-/m0/s1
• InChIKey: HWTNMYDBVLOWGM-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-ylmethyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]benzamide
• IUPAC传统名: 4-(piperidin-1-ylmethyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]benzamide
• 别名: 4-(1-piperidinylmethyl)-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.972002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.344086
• LogD (pH = 7.4): 0.016322978
• Log P: 2.1648006
• 摩尔折射率: 104.6928 cm^3
• 极化性: 40.49654 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.06
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5