N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 407951
• 分子式: C23H41N5O
• 平均质量: 403.60454
• 单一同位素质量: 403.33111096
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCCn1cc(c(n1)C)CN1CCC(CC1)CCC(=O)NCC1CCCN1CC
• InChI: InChI=1S/C23H41N5O/c1-4-12-28-18-21(19(3)25-28)17-26-14-10-20(11-15-26)8-9-23(29)24-16-22-7-6-13-27(22)5-2/h18,20,22H,4-17H2,1-3H3,(H,24,29)
• InChIKey: IPTJHAPJSONJDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.941077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8066816
• LogD (pH = 7.4): -0.43510935
• Log P: 2.3172345
• 摩尔折射率: 131.624 cm^3
• 极化性: 46.609753 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.35
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7