N,N-dimethyl-3-(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 368484
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(Cc2cc(OCc3ncccc3)ccc2)CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C23H31N3O2/c1-25(2)23(27)12-11-19-8-6-14-26(16-19)17-20-7-5-10-22(15-20)28-18-21-9-3-4-13-24-21/h3-5,7,9-10,13,15,19H,6,8,11-12,14,16-18H2,1-2H3
• InChIKey: OFKCMYXXPPCASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N,N-dimethyl-3-(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N,N-dimethyl-3-{1-[3-(2-pyridinylmethoxy)benzyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27101588
• LogD (pH = 7.4): 1.4387357
• Log P: 2.769888
• 摩尔折射率: 112.094 cm^3
• 极化性: 43.80511 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8