2-[1-(propan-2-yl)piperidin-4-yl]-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide

• ChemBase编号: 587646
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(CCC(CC(=O)NCc2cc(CN3CCCC3)ccc2)CC1)C(C)C
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C22H35N3O/c1-18(2)25-12-8-19(9-13-25)15-22(26)23-16-20-6-5-7-21(14-20)17-24-10-3-4-11-24/h5-7,14,18-19H,3-4,8-13,15-17H2,1-2H3,(H,23,26)
• InChIKey: FTIMSLRWXHCDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)piperidin-4-yl]-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide
• 别名: 2-(1-isopropyl-4-piperidinyl)-N-[3-(1-pyrrolidinylmethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.043728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9365458
• LogD (pH = 7.4): -1.0800586
• Log P: 2.7136655
• 摩尔折射率: 109.5277 cm^3
• 极化性: 42.61582 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.91
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7