4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 669687
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCN2CCCC2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCN1CCCC1)C1CC1
• InChI: InChI=1S/C22H31N3O3/c26-21(23-11-16-24-12-1-2-13-24)17-5-7-19(8-6-17)28-20-9-14-25(15-10-20)22(27)18-3-4-18/h5-8,18,20H,1-4,9-16H2,(H,23,26)
• InChIKey: CKJOLIDWIZXNBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[2-(1-pyrrolidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.046646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4237893
• LogD (pH = 7.4): 0.34351233
• Log P: 1.3478296
• 摩尔折射率: 109.1779 cm^3
• 极化性: 42.01221 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7