(3R,5R)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 687688
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)CN1CCCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccc2c(c1)cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C27H35N5O/c33-27(29-10-9-26-15-28-20-30-26)25-14-22(17-31-11-3-4-12-31)18-32(19-25)16-21-7-8-23-5-1-2-6-24(23)13-21/h1-2,5-8,13,15,20,22,25H,3-4,9-12,14,16-19H2,(H,28,30)(H,29,33)/t22-,25-/m1/s1
• InChIKey: CKQREUMLNFLSIW-RCZVLFRGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-naphthylmethyl)-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.101524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0067706
• LogD (pH = 7.4): -0.6641492
• Log P: 2.5587535
• 摩尔折射率: 133.3116 cm^3
• 极化性: 52.86994 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 2.83
• LOG S: -3.3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 8