4-{4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 543116
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: N1(C(c2c(OC)cccc2)CCC1)C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1
• Canonical SMILES: COc1ccccc1C1CCCN1C1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C29H40N4O3/c1-35-28-7-3-2-5-26(28)27-6-4-15-33(27)25-12-16-32(17-13-25)24-10-8-23(9-11-24)29(34)30-14-18-31-19-21-36-22-20-31/h2-3,5,7-11,25,27H,4,6,12-22H2,1H3,(H,30,34)
• InChIKey: GXWLXNFSEKPBKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-{4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-{4-[2-(2-methoxyphenyl)-1-pyrrolidinyl]-1-piperidinyl}-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.68993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0355155
• LogD (pH = 7.4): 0.98831886
• Log P: 3.0149226
• 摩尔折射率: 145.2934 cm^3
• 极化性: 55.591595 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.87
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 7